3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate

C43H47N5O12S2 — CID 126757628

IUPAC3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate
SMILESC=C1C[C@H]2C(=O)Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)C5C(=O)OCCCSSc4ccc([N+](=O)[O-])cn4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C43H47N5O12S2/c1-24-15-31-39(49)38(43(53)60-13-8-14-61-62-37-10-9-26(21-44-37)48(54)55)27-17-35(33(56-3)18-28(27)41(51)46(31)22-24)58-11-6-5-7-12-59-36-20-30-29(19-34(36)57-4)42(52)47-23-25(2)16-32(47)40(50)45-30/h9-10,17-21,31-32,38-39,49H,1-2,5-8,11-16,22-23H2,3-4H3,(H,45,50)/t31-,32-,38?,39-/m0/s1
InChIKeyQJTOWJRZZIBWBT-RMFKYEMQSA-N
MW890.01 g/mol
LogP5.96
Rot. Bonds18

About 3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate

3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate (PubChem CID 126757628) has the molecular formula C43H47N5O12S2 and a molecular weight of 890.01 g/mol. Its IUPAC name is 3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate.

Molecular Properties

Compound Name3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate
PubChem CID126757628
Molecular FormulaC43H47N5O12S2
Molecular Weight890.01 g/mol
Exact Mass889.27
IUPAC Name3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate
SMILESC=C1C[C@H]2C(=O)Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)C5C(=O)OCCCSSc4ccc([N+](=O)[O-])cn4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C43H47N5O12S2/c1-24-15-31-39(49)38(43(53)60-13-8-14-61-62-37-10-9-26(21-44-37)48(54)55)27-17-35(33(56-3)18-28(27)41(51)46(31)22-24)58-11-6-5-7-12-59-36-20-30-29(19-34(36)57-4)42(52)47-23-25(2)16-32(47)40(50)45-30/h9-10,17-21,31-32,38-39,49H,1-2,5-8,11-16,22-23H2,3-4H3,(H,45,50)/t31-,32-,38?,39-/m0/s1
InChIKeyQJTOWJRZZIBWBT-RMFKYEMQSA-N
XLogP5.96
TPSA209.20 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.01
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

Analyze 3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate?
The IUPAC name of 3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate (CID 126757628) is 3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate.
What is the SMILES notation for 3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate?
The canonical SMILES for 3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate is C=C1C[C@H]2C(=O)Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)C5C(=O)OCCCSSc4ccc([N+](=O)[O-])cn4)c(OC)cc3C(=O)N2C1.
What is the InChIKey of 3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate?
The InChIKey is QJTOWJRZZIBWBT-RMFKYEMQSA-N. The full InChI is InChI=1S/C43H47N5O12S2/c1-24-15-31-39(49)38(43(53)60-13-8-14-61-62-37-10-9-26(21-44-37)48(54)55)27-17-35(33(56-3)18-28(27)41(51)46(31)22-24)58-11-6-5-7-12-59-36-20-30-29(19-34(36)57-4)42(52)47-23-25(2)16-32(47)40(50)45-30/h9-10,17-21,31-32,38-39,49H,1-2,5-8,11-16,22-23H2,3-4H3,(H,45,50)/t31-,32-,38?,39-/m0/s1.
What are the key properties of 3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate?
3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate has a molecular weight of 890.01 g/mol, XLogP of 5.96, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-2-pyridinyl)disulfanyl]propyl (6R,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carboxylate is sourced from PubChem (CID 126757628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).