1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide

C35H47ClN4O3 — CID 10210964

About 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide

1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide (PubChem CID 10210964) has the molecular formula C35H47ClN4O3 and a molecular weight of 607.24 g/mol. Its IUPAC name is 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
• PubChem CID: 10210964
• Molecular Formula: C35H47ClN4O3
• Molecular Weight: 607.24 g/mol
• Exact Mass: 606.33
• IUPAC Name: 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
• SMILES: CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C2N)CC1
• InChI: InChI=1S/C35H47ClN4O3/c1-34(2,3)39-33(43)35(25-10-5-4-6-11-25)17-19-40(20-18-35)32(42)29(21-23-13-15-26(36)16-14-23)38-31(41)28-22-24-9-7-8-12-27(24)30(28)37/h7-9,12-16,25,28-30H,4-6,10-11,17-22,37H2,1-3H3,(H,38,41)(H,39,43)/t28?,29-,30?/m1/s1
• InChIKey: MRFZKAWUCKFKJV-FNPAZFQPSA-N
• XLogP: 5.34
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.24
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?

The IUPAC name of 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide (CID 10210964) is 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?

The canonical SMILES for 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide is CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C2N)CC1.

What is the InChIKey of 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?

The InChIKey is MRFZKAWUCKFKJV-FNPAZFQPSA-N. The full InChI is InChI=1S/C35H47ClN4O3/c1-34(2,3)39-33(43)35(25-10-5-4-6-11-25)17-19-40(20-18-35)32(42)29(21-23-13-15-26(36)16-14-23)38-31(41)28-22-24-9-7-8-12-27(24)30(28)37/h7-9,12-16,25,28-30H,4-6,10-11,17-22,37H2,1-3H3,(H,38,41)(H,39,43)/t28?,29-,30?/m1/s1.

What are the key properties of 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?

1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide has a molecular weight of 607.24 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide is sourced from PubChem (CID 10210964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).