4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide

C52H63N7O7S3 — CID 142617171

About 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide

4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 142617171) has the molecular formula C52H63N7O7S3 and a molecular weight of 994.32 g/mol. Its IUPAC name is 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 142617171
• Molecular Formula: C52H63N7O7S3
• Molecular Weight: 994.32 g/mol
• Exact Mass: 993.40
• IUPAC Name: 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide
• SMILES: CCCCCC(C)c1ccc2c(c1)C[C@H]1C=Nc3cc(OCCCC(=O)CNc4cc(C(=O)Nc5ccc6sc(C(=O)NCC(C)(C)SSCCCC(N)=O)cc6c5)n(C)c4)c(OC)cc3C(=O)N21
• InChI: InChI=1S/C52H63N7O7S3/c1-7-8-9-12-32(2)33-15-17-42-34(21-33)23-38-28-55-41-27-45(44(65-6)26-40(41)51(64)59(38)42)66-19-10-13-39(60)29-54-37-25-43(58(5)30-37)49(62)57-36-16-18-46-35(22-36)24-47(68-46)50(63)56-31-52(3,4)69-67-20-11-14-48(53)61/h15-18,21-22,24-28,30,32,38,54H,7-14,19-20,23,29,31H2,1-6H3,(H2,53,61)(H,56,63)(H,57,62)/t32?,38-/m0/s1
• InChIKey: NNAVYDBCXISAKZ-ZJPYWGMTSA-N
• XLogP: 10.47
• TPSA: 186.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.32
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide (CID 142617171) is 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide is CCCCCC(C)c1ccc2c(c1)C[C@H]1C=Nc3cc(OCCCC(=O)CNc4cc(C(=O)Nc5ccc6sc(C(=O)NCC(C)(C)SSCCCC(N)=O)cc6c5)n(C)c4)c(OC)cc3C(=O)N21.

What is the InChIKey of 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide?

The InChIKey is NNAVYDBCXISAKZ-ZJPYWGMTSA-N. The full InChI is InChI=1S/C52H63N7O7S3/c1-7-8-9-12-32(2)33-15-17-42-34(21-33)23-38-28-55-41-27-45(44(65-6)26-40(41)51(64)59(38)42)66-19-10-13-39(60)29-54-37-25-43(58(5)30-37)49(62)57-36-16-18-46-35(22-36)24-47(68-46)50(63)56-31-52(3,4)69-67-20-11-14-48(53)61/h15-18,21-22,24-28,30,32,38,54H,7-14,19-20,23,29,31H2,1-6H3,(H2,53,61)(H,56,63)(H,57,62)/t32?,38-/m0/s1.

What are the key properties of 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide?

4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 994.32 g/mol, XLogP of 10.47, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[(12aS)-2-heptan-2-yl-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-2-oxopentyl]amino]-N-[2-[[2-[(4-amino-4-oxobutyl)disulfanyl]-2-methylpropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 142617171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).