(4S)-5-[[(2R)-1-[[(2R)-1-[(2S)-2-[[(2R)-6-azanyl-1-[[(2S)-1-[[(2S)-1-azanyl-6-[2-[4,4-dimethyl-2,6-bis(oxidanylidene)cyclohexylidene]ethylamino]-1-oxidanylidene-hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-(2-azanylethanoylamino)-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[(2R)-1-[[(2R)-1-[(2S)-2-[[(2R)-6-azanyl-1-[[(2S)-1-[[(2S)-1-azanyl-6-[2-[4,4-dimethyl-2,6-bis(oxidanylidene)cyclohexylidene]ethylamino]-1-oxidanylidene-hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-(2-azanylethanoylamino)-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[(2-aminoacetyl)amino]-5-[[(1R)-2-[[(1R)-1-[(2S)-2-[[(1R)-5-amino-1-[[(1S)-1-[[(1S)-1-carbamoyl-5-[2-(4,4-dimethyl-2,6-dioxo-cyclohexylidene)ethylamino]pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]pyrrolidine-1-carbonyl]-3-hydroxy-3-oxo-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2R)-1-[[(2R)-1-[(2S)-2-[[[(2R)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-6-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2-amino-1-oxoethyl)amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[(2-aminoacetyl)amino]-5-[[(2R)-1-[[(2R)-1-[(2S)-2-[[(2R)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-6-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1R)-2-[[(1R)-1-[(2S)-2-[[(1R)-5-amino-1-[[(1S)-1-[[(1S)-1-carbamoyl-5-[2-(2,6-diketo-4,4-dimethyl-cyclohexylidene)ethylamino]pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]pyrrolidine-1-carbonyl]-3-hydroxy-3-keto-propyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-(glycylamino)-5-keto-valeric acid Formula: C53H81N11O15 MolecularWeight: 1112.27494

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCCNCC=C1C(=O)CC(CC1=O)(C)C)C(=O)N)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCC(=O)O)NC(=O)CN

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCCNCC=C1C(=O)CC(CC1=O)(C)C)C(=O)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN

InChI

InChI=1S/C53H81N11O15/c1-30(2)24-37(49(76)59-34(46(56)73)10-6-8-21-57-22-19-33-41(66)27-53(3,4)28-42(33)67)61-47(74)35(11-5-7-20-54)60-51(78)40-12-9-23-64(40)52(79)39(26-45(71)72)63-50(77)38(25-31-13-15-32(65)16-14-31)62-48(75)36(17-18-44(69)70)58-43(68)29-55/h13-16,19,30,34-40,57,65H,5-12,17-18,20-29,54-55H2,1-4H3,(H2,56,73)(H,58,68)(H,59,76)(H,60,78)(H,61,74)(H,62,75)(H,63,77)(H,69,70)(H,71,72)/t34-,35+,36-,37-,38+,39+,40-/m0/s1