(2S)-N-[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-1-[[(7S,10R,13R)-13-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-10-[3-[bis(azanyl)methylideneamino]propyl]-7-butan-2-yl-6,9,12,15-tetrakis(oxidanylidene)-1-oxa-2,5,8,11-tetrazacyclopentadec-4-yl]carbonyl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-N-[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-1-[[(7S,10R,13R)-13-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-10-[3-[bis(azanyl)methylideneamino]propyl]-7-butan-2-yl-6,9,12,15-tetrakis(oxidanylidene)-1-oxa-2,5,8,11-tetrazacyclopentadec-4-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-N-[(1S)-5-amino-1-[[(1S)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]-1-[(7S,10R,13R)-13-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-10-(3-guanidinopropyl)-6,9,12,15-tetraoxo-7-sec-butyl-1-oxa-2,5,8,11-tetrazacyclopentadecane-4-carbonyl]pyrrolidine-2-carboxamide CAS Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[[(7S,10R,13R)-13-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-7-butan-2-yl-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1-oxa-2,5,8,11-tetrazacyclopentadec-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(7S,10R,13R)-13-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-7-butan-2-yl-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1-oxa-2,5,8,11-tetrazacyclopentadecane-4-carbonyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-N-[(1S)-5-amino-1-[[(1S)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]-1-[(7S,10R,13R)-13-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-10-(3-guanidinopropyl)-6,9,12,15-tetraketo-7-sec-butyl-1-oxa-2,5,8,11-tetrazacyclopentadecane-4-carbonyl]pyrrolidine-2-carboxamide Formula: C70H112N20O16 MolecularWeight: 1489.76268

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(CNOC(=O)CC(C(=O)NC(C(=O)N1)CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N)C(=O)N4CCCC4C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)N

Isomeric SMILES

CCC(C)[C@H]1C(=O)NC(CNOC(=O)C[C@H](C(=O)N[C@@H](C(=O)N1)CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N

InChI

InChI=1S/C70H112N20O16/c1-7-41(6)58-68(104)88-53(69(105)90-30-16-22-54(90)67(103)84-47(20-12-14-28-72)61(97)85-49(31-39(2)3)63(99)82-46(59(74)95)19-11-13-27-71)36-80-106-57(94)35-52(66(102)83-48(62(98)89-58)21-15-29-77-70(75)76)87-64(100)50(32-40(4)5)86-65(101)51(34-42-17-9-8-10-18-42)81-56(93)38-78-55(92)37-79-60(96)45(73)33-43-23-25-44(91)26-24-43/h8-10,17-18,23-26,39-41,45-54,58,80,91H,7,11-16,19-22,27-38,71-73H2,1-6H3,(H2,74,95)(H,78,92)(H,79,96)(H,81,93)(H,82,99)(H,83,102)(H,84,103)(H,85,97)(H,86,101)(H,87,100)(H,88,104)(H,89,98)(H4,75,76,77)/t41?,45-,46-,47-,48+,49-,50-,51-,52+,53?,54-,58-/m0/s1