(12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

C37H41N5O8S2 — CID 142617081

About (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

(12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (PubChem CID 142617081) has the molecular formula C37H41N5O8S2 and a molecular weight of 747.90 g/mol. Its IUPAC name is (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid.

Molecular Properties

• Compound Name: (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
• PubChem CID: 142617081
• Molecular Formula: C37H41N5O8S2
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.24
• IUPAC Name: (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1ccc(-c3cc(C(=O)NCC(C)(C)S)n(C)c3)cc1)NC(S(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C37H41N5O8S2/c1-37(2,51)21-38-34(44)29-17-24(20-41(29)3)22-11-13-25(14-12-22)39-33(43)10-7-15-50-32-19-27-26(18-31(32)49-4)36(45)42-28-9-6-5-8-23(28)16-30(42)35(40-27)52(46,47)48/h5-6,8-9,11-14,17-20,30,35,40,51H,7,10,15-16,21H2,1-4H3,(H,38,44)(H,39,43)(H,46,47,48)/t30-,35?/m0/s1
• InChIKey: UHTKWQYRCHYQAG-KIYCQYGCSA-N
• XLogP: 5.15
• TPSA: 168.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

The IUPAC name of (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (CID 142617081) is (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid.

What is the SMILES notation for (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

The canonical SMILES for (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid is COc1cc2c(cc1OCCCC(=O)Nc1ccc(-c3cc(C(=O)NCC(C)(C)S)n(C)c3)cc1)NC(S(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

The InChIKey is UHTKWQYRCHYQAG-KIYCQYGCSA-N. The full InChI is InChI=1S/C37H41N5O8S2/c1-37(2,51)21-38-34(44)29-17-24(20-41(29)3)22-11-13-25(14-12-22)39-33(43)10-7-15-50-32-19-27-26(18-31(32)49-4)36(45)42-28-9-6-5-8-23(28)16-30(42)35(40-27)52(46,47)48/h5-6,8-9,11-14,17-20,30,35,40,51H,7,10,15-16,21H2,1-4H3,(H,38,44)(H,39,43)(H,46,47,48)/t30-,35?/m0/s1.

What are the key properties of (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

(12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid has a molecular weight of 747.90 g/mol, XLogP of 5.15, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid is sourced from PubChem (CID 142617081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).