2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate

C43H46N4O11S2 — CID 158101964

IUPAC2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate
SMILESC=C1CC2C(=O)c3cc(C)c(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(=O)C5)cc3N(C(=O)OCCSSc3ccc([N+](=O)[O-])cn3)[C@@H](O)[C@@H]2C1
InChIInChI=1S/C43H46N4O11S2/c1-24-14-30-31(15-24)42(51)46(43(52)58-12-13-59-60-39-9-8-28(22-44-39)47(53)54)33-21-36(26(3)17-32(33)40(30)49)56-10-6-5-7-11-57-38-19-27-18-35(48)34-16-25(2)23-45(34)41(50)29(27)20-37(38)55-4/h8-9,17,19-22,30-31,34,42,51H,1-2,5-7,10-16,18,23H2,3-4H3/t30?,31-,34+,42+/m1/s1
InChIKeyYFGZUCYDXZXBJC-IMDIOKKVSA-N
MW858.99 g/mol
LogP7.31
Rot. Bonds15

About 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate

2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate (PubChem CID 158101964) has the molecular formula C43H46N4O11S2 and a molecular weight of 858.99 g/mol. Its IUPAC name is 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate.

Molecular Properties

Compound Name2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate
PubChem CID158101964
Molecular FormulaC43H46N4O11S2
Molecular Weight858.99 g/mol
Exact Mass858.26
IUPAC Name2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate
SMILESC=C1CC2C(=O)c3cc(C)c(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(=O)C5)cc3N(C(=O)OCCSSc3ccc([N+](=O)[O-])cn3)[C@@H](O)[C@@H]2C1
InChIInChI=1S/C43H46N4O11S2/c1-24-14-30-31(15-24)42(51)46(43(52)58-12-13-59-60-39-9-8-28(22-44-39)47(53)54)33-21-36(26(3)17-32(33)40(30)49)56-10-6-5-7-11-57-38-19-27-18-35(48)34-16-25(2)23-45(34)41(50)29(27)20-37(38)55-4/h8-9,17,19-22,30-31,34,42,51H,1-2,5-7,10-16,18,23H2,3-4H3/t30?,31-,34+,42+/m1/s1
InChIKeyYFGZUCYDXZXBJC-IMDIOKKVSA-N
XLogP7.31
TPSA187.94 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.99
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate?
The IUPAC name of 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate (CID 158101964) is 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate.
What is the SMILES notation for 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate?
The canonical SMILES for 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate is C=C1CC2C(=O)c3cc(C)c(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(=O)C5)cc3N(C(=O)OCCSSc3ccc([N+](=O)[O-])cn3)[C@@H](O)[C@@H]2C1.
What is the InChIKey of 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate?
The InChIKey is YFGZUCYDXZXBJC-IMDIOKKVSA-N. The full InChI is InChI=1S/C43H46N4O11S2/c1-24-14-30-31(15-24)42(51)46(43(52)58-12-13-59-60-39-9-8-28(22-44-39)47(53)54)33-21-36(26(3)17-32(33)40(30)49)56-10-6-5-7-11-57-38-19-27-18-35(48)34-16-25(2)23-45(34)41(50)29(27)20-37(38)55-4/h8-9,17,19-22,30-31,34,42,51H,1-2,5-7,10-16,18,23H2,3-4H3/t30?,31-,34+,42+/m1/s1.
What are the key properties of 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate?
2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate has a molecular weight of 858.99 g/mol, XLogP of 7.31, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl (3aR,4S)-7-[5-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-4-hydroxy-8-methyl-2-methylidene-10-oxo-3,3a,4,10a-tetrahydro-1H-cyclopenta[c][1]benzazepine-5-carboxylate is sourced from PubChem (CID 158101964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).