(2S)-N-[(2R)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(oxan-4-ylamino)pentanamide

C33H45N5O4 — CID 57027046

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

(2S)-N-[(2R)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(oxan-4-ylamino)pentanamide (PubChem CID 57027046) has the molecular formula C33H45N5O4 and a molecular weight of 575.75 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(oxan-4-ylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(oxan-4-ylamino)pentanamide
• PubChem CID: 57027046
• Molecular Formula: C33H45N5O4
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.35
• IUPAC Name: (2S)-N-[(2R)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(oxan-4-ylamino)pentanamide
• SMILES: CC(C)C[C@H](NC1CCOCC1)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C33H45N5O4/c1-25(2)21-30(36-28-13-19-41-20-14-28)33(40)37-31(32(39)35-15-6-17-38-18-16-34-24-38)22-26-9-11-29(12-10-26)42-23-27-7-4-3-5-8-27/h3-5,7-12,16,18,24-25,28,30-31,36H,6,13-15,17,19-23H2,1-2H3,(H,35,39)(H,37,40)/t30-,31+/m0/s1
• InChIKey: VWKVTDNUOQTLCA-IOWSJCHKSA-N
• XLogP: 3.88
• TPSA: 106.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
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 (2S)-N-[(2R)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(oxan-4-ylamino)pentanamide?

The IUPAC name of (2S)-N-[(2R)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(oxan-4-ylamino)pentanamide (CID 57027046) is (2S)-N-[(2R)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(oxan-4-ylamino)pentanamide.

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

The canonical SMILES for (2S)-N-[(2R)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(oxan-4-ylamino)pentanamide is CC(C)C[C@H](NC1CCOCC1)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCn1ccnc1.

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

The InChIKey is VWKVTDNUOQTLCA-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H45N5O4/c1-25(2)21-30(36-28-13-19-41-20-14-28)33(40)37-31(32(39)35-15-6-17-38-18-16-34-24-38)22-26-9-11-29(12-10-26)42-23-27-7-4-3-5-8-27/h3-5,7-12,16,18,24-25,28,30-31,36H,6,13-15,17,19-23H2,1-2H3,(H,35,39)(H,37,40)/t30-,31+/m0/s1.

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

(2S)-N-[(2R)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(oxan-4-ylamino)pentanamide has a molecular weight of 575.75 g/mol, XLogP of 3.88, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-(3-imidazol-1-ylpropylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(oxan-4-ylamino)pentanamide is sourced from PubChem (CID 57027046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).