(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-yl-propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-yl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-[4-(methylsulfonylamino)phenyl]propanoyl]amino]-3-[4-(methylsulfonylamino)phenyl]propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-yl-propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-yl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-[4-(methylsulfonylamino)phenyl]propanoyl]amino]-3-[4-(methylsulfonylamino)phenyl]propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(isopropylamino)hexanoyl]-N-[(1R)-2-amino-1-methyl-2-oxo-ethyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(2-naphthalenyl)-1-oxopropyl]amino]-3-(4-chlorophenyl)-1-oxopropyl]amino]-1-oxo-3-(3-pyridinyl)propyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-[4-(methanesulfonamido)phenyl]-1-oxopropyl]amino]-3-[4-(methanesulfonamido)phenyl]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-6-(propan-2-ylamino)hexyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(isopropylamino)hexanoyl]-N-[(1R)-2-amino-2-keto-1-methyl-ethyl]pyrrolidine-2-carboxamide Formula: C78H102ClN15O16S2 MolecularWeight: 1605.31838

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)NS(=O)(=O)C)NC(=O)C(CC3=CC=C(C=C3)NS(=O)(=O)C)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C

Isomeric SMILES

C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(C=C2)NS(=O)(=O)C)NC(=O)[C@H](CC3=CC=C(C=C3)NS(=O)(=O)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C

InChI

InChI=1S/C78H102ClN15O16S2/c1-46(2)37-61(70(98)85-60(18-11-12-35-82-47(3)4)78(106)94-36-14-19-68(94)77(105)83-48(5)69(80)97)86-72(100)64(40-51-23-30-58(31-24-51)92-111(7,107)108)88-74(102)65(41-52-25-32-59(33-26-52)93-112(8,109)110)90-76(104)67(45-95)91-75(103)66(43-54-15-13-34-81-44-54)89-73(101)63(39-50-21-28-57(79)29-22-50)87-71(99)62(84-49(6)96)42-53-20-27-55-16-9-10-17-56(55)38-53/h9-10,13,15-17,20-34,38,44,46-48,60-68,82,92-93,95H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,80,97)(H,83,105)(H,84,96)(H,85,98)(H,86,100)(H,87,99)(H,88,102)(H,89,101)(H,90,104)(H,91,103)/t48-,60+,61+,62-,63-,64-,65+,66-,67+,68+/m1/s1