(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxidanylidene-ethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexakis(oxidanylidene)-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicos-11-yl]carbonylamino]-3-pyridin-3-yl-propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidin-2-yl]carbonylamino]-3-azanyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxidanylidene-ethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexakis(oxidanylidene)-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicos-11-yl]carbonylamino]-3-pyridin-3-yl-propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidin-2-yl]carbonylamino]-3-azanyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxo-ethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(3-pyridylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-(3-pyridyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(isopropylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-amino-propanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(3-pyridinylmethyl)-1,4,7,10,14,17-hexazacycloheneicos-11-yl]-oxomethyl]amino]-1-oxo-3-(3-pyridinyl)propyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-6-(propan-2-ylamino)hexyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-aminopropanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-keto-ethyl)-2-(4-chlorobenzyl)-3,6,9,15,18,21-hexaketo-5-(3-pyridylmethyl)-1,4,7,10,14,17-hexazacycloheneicosane-11-carbonyl]amino]-3-(3-pyridyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(isopropylamino)hexanoyl]prolyl]amino]-3-amino-propionic acid Formula: C64H88ClN19O15 MolecularWeight: 1398.95482

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(CN)C(=O)O)NC(=O)C(CC2=CN=CC=C2)NC(=O)C3CCNC(=O)CNC(=O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(=O)N=[N+]=[N-])CC4=CN=CC=C4)CC5=CC=C(C=C5)Cl)NC(=O)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)O)NC(=O)[C@@H](CC2=CN=CC=C2)NC(=O)[C@@H]3CCNC(=O)CNC(=O)C[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3)CC(=O)N=[N+]=[N-])CC4=CN=CC=C4)CC5=CC=C(C=C5)Cl)NC(=O)C

InChI

InChI=1S/C64H88ClN19O15/c1-35(2)25-44(56(90)75-43(13-6-7-22-70-36(3)4)63(97)84-24-10-14-51(84)62(96)81-50(31-66)64(98)99)76-58(92)46(27-39-11-8-20-68-32-39)77-55(89)42-19-23-71-54(88)34-72-52(86)29-48(73-37(5)85)60(94)78-45(26-38-15-17-41(65)18-16-38)57(91)79-47(28-40-12-9-21-69-33-40)59(93)80-49(61(95)74-42)30-53(87)82-83-67/h8-9,11-12,15-18,20-21,32-33,35-36,42-51,70H,6-7,10,13-14,19,22-31,34,66H2,1-5H3,(H,71,88)(H,72,86)(H,73,85)(H,74,95)(H,75,90)(H,76,92)(H,77,89)(H,78,94)(H,79,91)(H,80,93)(H,81,96)(H,98,99)/t42-,43-,44-,45+,46+,47+,48-,49-,50-,51-/m0/s1