[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

C43H48N6O12S2 — CID 126757681

About [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (PubChem CID 126757681) has the molecular formula C43H48N6O12S2 and a molecular weight of 905.02 g/mol. Its IUPAC name is [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
• PubChem CID: 126757681
• Molecular Formula: C43H48N6O12S2
• Molecular Weight: 905.02 g/mol
• Exact Mass: 904.28
• IUPAC Name: [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
• SMILES: C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3C(=O)N4)cc2NC(=O)OCC2(SSc3ccc([N+](=O)[O-])cn3)CC2)C1
• InChI: InChI=1S/C43H48N6O12S2/c1-25-14-28(23-50)47(21-25)40(52)30-17-35(58-4)37(19-32(30)46-42(54)61-24-43(10-11-43)63-62-38-9-8-27(20-44-38)49(55)56)60-13-7-5-6-12-59-36-18-31-29(16-34(36)57-3)41(53)48-22-26(2)15-33(48)39(51)45-31/h8-9,16-20,28,33,50H,1-2,5-7,10-15,21-24H2,3-4H3,(H,45,51)(H,46,54)/t28-,33-/m0/s1
• InChIKey: ASFSPUOUOXNPDE-UVMMSNCQSA-N
• XLogP: 6.64
• TPSA: 221.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.02
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The IUPAC name of [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (CID 126757681) is [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

What is the SMILES notation for [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The canonical SMILES for [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3C(=O)N4)cc2NC(=O)OCC2(SSc3ccc([N+](=O)[O-])cn3)CC2)C1.

What is the InChIKey of [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The InChIKey is ASFSPUOUOXNPDE-UVMMSNCQSA-N. The full InChI is InChI=1S/C43H48N6O12S2/c1-25-14-28(23-50)47(21-25)40(52)30-17-35(58-4)37(19-32(30)46-42(54)61-24-43(10-11-43)63-62-38-9-8-27(20-44-38)49(55)56)60-13-7-5-6-12-59-36-18-31-29(16-34(36)57-3)41(53)48-22-26(2)15-33(48)39(51)45-31/h8-9,16-20,28,33,50H,1-2,5-7,10-15,21-24H2,3-4H3,(H,45,51)(H,46,54)/t28-,33-/m0/s1.

What are the key properties of [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate has a molecular weight of 905.02 g/mol, XLogP of 6.64, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl N-[5-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 126757681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).