(2S)-N-[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[2-[ethanoyl(methyl)amino]ethanoylamino]propanoyl]amino]-3-pyridin-3-yl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-[4-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoyl]amino]-6-[[5-(1-methylpyrrolidin-2-yl)pyridin-2-yl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-N-[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[2-[ethanoyl(methyl)amino]ethanoylamino]propanoyl]amino]-3-pyridin-3-yl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-[4-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoyl]amino]-6-[[5-(1-methylpyrrolidin-2-yl)pyridin-2-yl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-[4-[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]phenyl]propanoyl]amino]-6-[[5-(1-methylpyrrolidin-2-yl)-2-pyridyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-6-(isopropylamino)hexanoyl]-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(methyl)amino]-1-oxoethyl]amino]-3-(4-chlorophenyl)-1-oxopropyl]amino]-1-oxo-3-(3-pyridinyl)propyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-[4-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]-1-oxopropyl]amino]-6-[[5-(1-methyl-2-pyrrolidinyl)-2-pyridinyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-6-(propan-2-ylamino)hexyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoyl]amino]-6-[[5-(1-methylpyrrolidin-2-yl)pyridin-2-yl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-[4-[4-(ethylamino)-6-(isopropylamino)-s-triazin-2-yl]phenyl]propanoyl]amino]-6-[[5-(1-methylpyrrolidin-2-yl)-2-pyridyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-6-(isopropylamino)hexanoyl]-N-[(1S)-2-amino-2-keto-1-methyl-ethyl]pyrrolidine-2-carboxamide Formula: C81H118ClN21O12 MolecularWeight: 1613.39012

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Descriptors Computed from Structure

Canonical SMILES:

CCNC1=NC(=NC(=N1)C2=CC=C(C=C2)CC(C(=O)NC(CCCCNC3=NC=C(C=C3)C4CCCN4C)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)N5CCCC5C(=O)NC(C)C(=O)N)NC(=O)C(CO)NC(=O)C(CC6=CN=CC=C6)NC(=O)C(CC7=CC=C(C=C7)Cl)NC(=O)CN(C)C(=O)C)NC(C)C

Isomeric SMILES

CCNC1=NC(=NC(=N1)C2=CC=C(C=C2)C[C@@H](C(=O)N[C@@H](CCCCNC3=NC=C(C=C3)C4CCCN4C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CN=CC=C6)NC(=O)[C@H](CC7=CC=C(C=C7)Cl)NC(=O)CN(C)C(=O)C)NC(C)C

InChI

InChI=1S/C81H118ClN21O12/c1-12-85-80-98-71(99-81(100-80)89-50(6)7)56-29-25-53(26-30-56)42-63(96-77(113)65(47-104)97-76(112)64(43-55-20-17-35-84-44-55)95-74(110)62(41-54-27-32-58(82)33-28-54)91-69(106)46-102(11)52(9)105)75(111)92-59(21-13-16-37-87-68-34-31-57(45-88-68)66-23-18-38-101(66)10)72(108)94-61(40-48(2)3)73(109)93-60(22-14-15-36-86-49(4)5)79(115)103-39-19-24-67(103)78(114)90-51(8)70(83)107/h17,20,25-35,44-45,48-51,59-67,86,104H,12-16,18-19,21-24,36-43,46-47H2,1-11H3,(H2,83,107)(H,87,88)(H,90,114)(H,91,106)(H,92,111)(H,93,109)(H,94,108)(H,95,110)(H,96,113)(H,97,112)(H2,85,89,98,99,100)/t51-,59-,60-,61-,62-,63-,64-,65-,66?,67-/m0/s1