(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid

C80H97N17O26S2 — CID 172962340

About (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid

(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid (PubChem CID 172962340) has the molecular formula C80H97N17O26S2 and a molecular weight of 1776.88 g/mol. Its IUPAC name is (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid.

Molecular Properties

• Compound Name: (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid
• PubChem CID: 172962340
• Molecular Formula: C80H97N17O26S2
• Molecular Weight: 1776.88 g/mol
• Exact Mass: 1775.62
• IUPAC Name: (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSSCCOC(=O)Nc1cc(OCCCCCOc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2C=N3)c(OC)cc1C(=O)N1CC(=C)C[C@H]1/C=N/OC)C(=O)O
• InChI: InChI=1S/C80H97N17O26S2/c1-41-22-49-36-86-56-31-63(61(118-3)29-52(56)74(111)96(49)38-41)121-18-7-6-8-19-122-64-32-57(53(30-62(64)119-4)75(112)97-39-42(2)23-50(97)37-88-120-5)93-80(117)123-20-21-124-125-40-46(76(113)114)26-60(100)58(33-67(105)106)92-72(109)45(28-66(103)104)25-59(99)54(10-9-17-84-78(81)82)90-71(108)44(27-65(101)102)24-51(98)15-16-55(77(115)116)91-70(107)43-11-13-47(14-12-43)85-34-48-35-87-69-68(89-48)73(110)95-79(83)94-69/h11-14,29-32,35-37,44-46,49-50,54-55,58,85H,1-2,6-10,15-28,33-34,38-40H2,3-5H3,(H,90,108)(H,91,107)(H,92,109)(H,93,117)(H,101,102)(H,103,104)(H,105,106)(H,113,114)(H,115,116)(H4,81,82,84)(H3,83,87,94,95,110)/b88-37+/t44-,45-,46-,49-,50-,54-,55-,58-/m0/s1
• InChIKey: JOCZZCHYBMHATB-XCRODLNRSA-N
• XLogP: 4.50
• TPSA: 646.31 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 52
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.88
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid?

The IUPAC name of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid (CID 172962340) is (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid.

What is the SMILES notation for (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid?

The canonical SMILES for (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSSCCOC(=O)Nc1cc(OCCCCCOc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2C=N3)c(OC)cc1C(=O)N1CC(=C)C[C@H]1/C=N/OC)C(=O)O.

What is the InChIKey of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid?

The InChIKey is JOCZZCHYBMHATB-XCRODLNRSA-N. The full InChI is InChI=1S/C80H97N17O26S2/c1-41-22-49-36-86-56-31-63(61(118-3)29-52(56)74(111)96(49)38-41)121-18-7-6-8-19-122-64-32-57(53(30-62(64)119-4)75(112)97-39-42(2)23-50(97)37-88-120-5)93-80(117)123-20-21-124-125-40-46(76(113)114)26-60(100)58(33-67(105)106)92-72(109)45(28-66(103)104)25-59(99)54(10-9-17-84-78(81)82)90-71(108)44(27-65(101)102)24-51(98)15-16-55(77(115)116)91-70(107)43-11-13-47(14-12-43)85-34-48-35-87-69-68(89-48)73(110)95-79(83)94-69/h11-14,29-32,35-37,44-46,49-50,54-55,58,85H,1-2,6-10,15-28,33-34,38-40H2,3-5H3,(H,90,108)(H,91,107)(H,92,109)(H,93,117)(H,101,102)(H,103,104)(H,105,106)(H,113,114)(H,115,116)(H4,81,82,84)(H3,83,87,94,95,110)/b88-37+/t44-,45-,46-,49-,50-,54-,55-,58-/m0/s1.

What are the key properties of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid?

(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid has a molecular weight of 1776.88 g/mol, XLogP of 4.50, 52 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamoyloxy]ethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid is sourced from PubChem (CID 172962340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).