(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide

C37H57N3O3 — CID 57178359

About (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide

(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide (PubChem CID 57178359) has the molecular formula C37H57N3O3 and a molecular weight of 591.88 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide
• PubChem CID: 57178359
• Molecular Formula: C37H57N3O3
• Molecular Weight: 591.88 g/mol
• Exact Mass: 591.44
• IUPAC Name: (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C1CCC(C(C)(C)C)CC1
• InChI: InChI=1S/C37H57N3O3/c1-26(2)23-33(40(9)30-19-17-29(18-20-30)36(3,4)5)35(42)38-32(34(41)39-37(6,7)8)24-27-15-21-31(22-16-27)43-25-28-13-11-10-12-14-28/h10-16,21-22,26,29-30,32-33H,17-20,23-25H2,1-9H3,(H,38,42)(H,39,41)/t29?,30?,32-,33+/m0/s1
• InChIKey: IIJGCKXRLCWCCN-IWOFXUSUSA-N
• XLogP: 7.16
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.88
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide (CID 57178359) is (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide is CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C1CCC(C(C)(C)C)CC1.

What is the InChIKey of (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide?

The InChIKey is IIJGCKXRLCWCCN-IWOFXUSUSA-N. The full InChI is InChI=1S/C37H57N3O3/c1-26(2)23-33(40(9)30-19-17-29(18-20-30)36(3,4)5)35(42)38-32(34(41)39-37(6,7)8)24-27-15-21-31(22-16-27)43-25-28-13-11-10-12-14-28/h10-16,21-22,26,29-30,32-33H,17-20,23-25H2,1-9H3,(H,38,42)(H,39,41)/t29?,30?,32-,33+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide?

(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide has a molecular weight of 591.88 g/mol, XLogP of 7.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide is sourced from PubChem (CID 57178359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).