5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C62H65N7O6 — CID 158383801

About 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 158383801) has the molecular formula C62H65N7O6 and a molecular weight of 1004.25 g/mol. Its IUPAC name is 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• PubChem CID: 158383801
• Molecular Formula: C62H65N7O6
• Molecular Weight: 1004.25 g/mol
• Exact Mass: 1003.50
• IUPAC Name: 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• SMILES: Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c6n(c5c4)CCNc4ccccc4-6)CCCC3)ccc21.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1ccccc1-3
• InChI: InChI=1S/C39H41N5O4.C23H24N2O2/c1-43-31-16-14-27(21-26(31)23-33(43)37(46)47)41-38(48)39(17-7-8-18-39)42-36(45)25-13-15-29-32(22-25)44-20-19-40-30-12-6-5-11-28(30)35(44)34(29)24-9-3-2-4-10-24;26-23(27)16-10-11-18-20(14-16)25-13-12-24-19-9-5-4-8-17(19)22(25)21(18)15-6-2-1-3-7-15/h5-6,11-16,21-24,40H,2-4,7-10,17-20H2,1H3,(H,41,48)(H,42,45)(H,46,47);4-5,8-11,14-15,24H,1-3,6-7,12-13H2,(H,26,27)
• InChIKey: GWCVBTXACZRUTK-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 171.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.25
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The IUPAC name of 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 158383801) is 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

What is the SMILES notation for 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The canonical SMILES for 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c6n(c5c4)CCNc4ccccc4-6)CCCC3)ccc21.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1ccccc1-3.

What is the InChIKey of 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The InChIKey is GWCVBTXACZRUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O4.C23H24N2O2/c1-43-31-16-14-27(21-26(31)23-33(43)37(46)47)41-38(48)39(17-7-8-18-39)42-36(45)25-13-15-29-32(22-25)44-20-19-40-30-12-6-5-11-28(30)35(44)34(29)24-9-3-2-4-10-24;26-23(27)16-10-11-18-20(14-16)25-13-12-24-19-9-5-4-8-17(19)22(25)21(18)15-6-2-1-3-7-15/h5-6,11-16,21-24,40H,2-4,7-10,17-20H2,1H3,(H,41,48)(H,42,45)(H,46,47);4-5,8-11,14-15,24H,1-3,6-7,12-13H2,(H,26,27).

What are the key properties of 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 1004.25 g/mol, XLogP of 13.13, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]-1-methylindole-2-carboxylic acid;13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 158383801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).