prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C38H48N8O9 — CID 169275966

About prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 169275966) has the molecular formula C38H48N8O9 and a molecular weight of 760.85 g/mol. Its IUPAC name is prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 169275966
• Molecular Formula: C38H48N8O9
• Molecular Weight: 760.85 g/mol
• Exact Mass: 760.35
• IUPAC Name: prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCNC)n(C)c4)n(C)c3)c(OC)cc2C(=O)N2CC(=C)C[C@H]2C1O
• InChI: InChI=1S/C38H48N8O9/c1-7-13-55-38(52)46-27-19-32(31(53-6)18-26(27)36(50)45-20-23(2)15-30(45)37(46)51)54-14-8-10-33(47)41-24-16-29(44(5)21-24)35(49)42-25-17-28(43(4)22-25)34(48)40-12-9-11-39-3/h7,16-19,21-22,30,37,39,51H,1-2,8-15,20H2,3-6H3,(H,40,48)(H,41,47)(H,42,49)/t30-,37?/m0/s1
• InChIKey: HLXCCIJHKCJDRJ-RFPXNCDYSA-N
• XLogP: 2.99
• TPSA: 197.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.85
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 169275966) is prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCNC)n(C)c4)n(C)c3)c(OC)cc2C(=O)N2CC(=C)C[C@H]2C1O.

What is the InChIKey of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is HLXCCIJHKCJDRJ-RFPXNCDYSA-N. The full InChI is InChI=1S/C38H48N8O9/c1-7-13-55-38(52)46-27-19-32(31(53-6)18-26(27)36(50)45-20-23(2)15-30(45)37(46)51)54-14-8-10-33(47)41-24-16-29(44(5)21-24)35(49)42-25-17-28(43(4)22-25)34(48)40-12-9-11-39-3/h7,16-19,21-22,30,37,39,51H,1-2,8-15,20H2,3-6H3,(H,40,48)(H,41,47)(H,42,49)/t30-,37?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 760.85 g/mol, XLogP of 2.99, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 169275966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).