(2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide

C32H43N5O4 — CID 57118885

About (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide

(2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide (PubChem CID 57118885) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide
• PubChem CID: 57118885
• Molecular Formula: C32H43N5O4
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.33
• IUPAC Name: (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide
• SMILES: CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCn1ccnc1)N1CCOCC1
• InChI: InChI=1S/C32H43N5O4/c1-25(2)21-30(37-17-19-40-20-18-37)32(39)35-29(31(38)34-13-6-15-36-16-14-33-24-36)22-26-9-11-28(12-10-26)41-23-27-7-4-3-5-8-27/h3-5,7-12,14,16,24-25,29-30H,6,13,15,17-23H2,1-2H3,(H,34,38)(H,35,39)/t29-,30+/m0/s1
• InChIKey: XUSLMODZUFYNNE-XZWHSSHBSA-N
• XLogP: 3.44
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide?

The IUPAC name of (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide (CID 57118885) is (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide?

The canonical SMILES for (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide is CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCn1ccnc1)N1CCOCC1.

What is the InChIKey of (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide?

The InChIKey is XUSLMODZUFYNNE-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-25(2)21-30(37-17-19-40-20-18-37)32(39)35-29(31(38)34-13-6-15-36-16-14-33-24-36)22-26-9-11-28(12-10-26)41-23-27-7-4-3-5-8-27/h3-5,7-12,14,16,24-25,29-30H,6,13,15,17-23H2,1-2H3,(H,34,38)(H,35,39)/t29-,30+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide?

(2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide has a molecular weight of 561.73 g/mol, XLogP of 3.44, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-morpholin-4-ylpentanamide is sourced from PubChem (CID 57118885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).