N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide

C30H38N4O5 — CID 54491032

About N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide

N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide (PubChem CID 54491032) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
• PubChem CID: 54491032
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
• SMILES: CCC(CCC(=O)N(C(=O)[C@@H](N)CC(C)C)[C@@H](Cc1ccccc1)C(=O)NC)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C30H38N4O5/c1-5-21(33-28(37)22-13-9-10-14-23(22)29(33)38)15-16-26(35)34(30(39)24(31)17-19(2)3)25(27(36)32-4)18-20-11-7-6-8-12-20/h6-14,19,21,24-25H,5,15-18,31H2,1-4H3,(H,32,36)/t21?,24-,25-/m0/s1
• InChIKey: XVSPWYHUTIJIRA-MHKYCTGGSA-N
• XLogP: 2.93
• TPSA: 129.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide?

The IUPAC name of N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide (CID 54491032) is N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide.

What is the SMILES notation for N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide?

The canonical SMILES for N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide is CCC(CCC(=O)N(C(=O)[C@@H](N)CC(C)C)[C@@H](Cc1ccccc1)C(=O)NC)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide?

The InChIKey is XVSPWYHUTIJIRA-MHKYCTGGSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-5-21(33-28(37)22-13-9-10-14-23(22)29(33)38)15-16-26(35)34(30(39)24(31)17-19(2)3)25(27(36)32-4)18-20-11-7-6-8-12-20/h6-14,19,21,24-25H,5,15-18,31H2,1-4H3,(H,32,36)/t21?,24-,25-/m0/s1.

What are the key properties of N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide?

N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide has a molecular weight of 534.66 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-amino-4-methylpentanoyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide is sourced from PubChem (CID 54491032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).