(2S,7S)-7-[[(4S,7S)-8-[[(2S)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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

C92H120N18O30S2 — CID 172964484

About (2S,7S)-7-[[(4S,7S)-8-[[(2S)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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 172964484) has the molecular formula C92H120N18O30S2 and a molecular weight of 2022.20 g/mol. Its IUPAC name is (2S,7S)-7-[[(4S,7S)-8-[[(2S)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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: 172964484
• Molecular Formula: C92H120N18O30S2
• Molecular Weight: 2022.20 g/mol
• Exact Mass: 2020.79
• IUPAC Name: (2S,7S)-7-[[(4S,7S)-8-[[(2S)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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)CCCOCCOCCOCCOCCC(=O)N[C@@H](CSSC(C)COC(=O)Nc1cc(OCCCCCOc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2C=N3)c(C)cc1C(=O)N1CC(=C)C[C@H]1/C=N/OC)C(=O)O
• InChI: InChI=1S/C92H120N18O30S2/c1-51-32-60-45-98-67-40-75(74(132-5)39-64(67)87(126)109(60)47-51)139-24-9-7-8-23-138-73-41-68(63(34-53(73)3)86(125)110-48-52(2)33-61(110)46-100-133-6)106-92(131)140-49-54(4)142-141-50-70(89(129)130)102-76(114)20-25-135-27-29-137-31-30-136-28-26-134-22-11-13-71(112)69(42-79(119)120)105-84(123)57(38-78(117)118)36-72(113)65(12-10-21-96-90(93)94)103-83(122)56(37-77(115)116)35-62(111)18-19-66(88(127)128)104-82(121)55-14-16-58(17-15-55)97-43-59-44-99-81-80(101-59)85(124)108-91(95)107-81/h14-17,34,39-41,44-46,54,56-57,60-61,65-66,69-70,97H,1-2,7-13,18-33,35-38,42-43,47-50H2,3-6H3,(H,102,114)(H,103,122)(H,104,121)(H,105,123)(H,106,131)(H,115,116)(H,117,118)(H,119,120)(H,127,128)(H,129,130)(H4,93,94,96)(H3,95,99,107,108,124)/b100-46+/t54?,56-,57-,60-,61-,65-,66-,69-,70-/m0/s1
• InChIKey: WWTNLQSNTHIZDR-HPFBFFEPSA-N
• XLogP: 4.91
• TPSA: 703.10 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 66
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.20
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

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)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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 172964484) is (2S,7S)-7-[[(4S,7S)-8-[[(2S)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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)CCCOCCOCCOCCOCCC(=O)N[C@@H](CSSC(C)COC(=O)Nc1cc(OCCCCCOc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2C=N3)c(C)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)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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 WWTNLQSNTHIZDR-HPFBFFEPSA-N. The full InChI is InChI=1S/C92H120N18O30S2/c1-51-32-60-45-98-67-40-75(74(132-5)39-64(67)87(126)109(60)47-51)139-24-9-7-8-23-138-73-41-68(63(34-53(73)3)86(125)110-48-52(2)33-61(110)46-100-133-6)106-92(131)140-49-54(4)142-141-50-70(89(129)130)102-76(114)20-25-135-27-29-137-31-30-136-28-26-134-22-11-13-71(112)69(42-79(119)120)105-84(123)57(38-78(117)118)36-72(113)65(12-10-21-96-90(93)94)103-83(122)56(37-77(115)116)35-62(111)18-19-66(88(127)128)104-82(121)55-14-16-58(17-15-55)97-43-59-44-99-81-80(101-59)85(124)108-91(95)107-81/h14-17,34,39-41,44-46,54,56-57,60-61,65-66,69-70,97H,1-2,7-13,18-33,35-38,42-43,47-50H2,3-6H3,(H,102,114)(H,103,122)(H,104,121)(H,105,123)(H,106,131)(H,115,116)(H,117,118)(H,119,120)(H,127,128)(H,129,130)(H4,93,94,96)(H3,95,99,107,108,124)/b100-46+/t54?,56-,57-,60-,61-,65-,66-,69-,70-/m0/s1.

What are the key properties of (2S,7S)-7-[[(4S,7S)-8-[[(2S)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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 2022.20 g/mol, XLogP of 4.91, 66 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S)-7-[[(4S,7S)-8-[[(2S)-6-[2-[2-[2-[3-[[(1R)-2-[1-[[5-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamoyloxy]propan-2-yldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-carboxy-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 172964484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).