(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide

C31H41N5O6 — CID 138470712

About (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide

(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide (PubChem CID 138470712) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide
• PubChem CID: 138470712
• Molecular Formula: C31H41N5O6
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)C(=O)C(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(N)=O
• InChI: InChI=1S/C31H41N5O6/c1-19(2)16-23(28(40)36-31(4,5)30(32)42)35-29(41)26(38)20(3)33-27(39)24(17-21-12-8-6-9-13-21)34-25(37)18-22-14-10-7-11-15-22/h6-15,19-20,23-24H,16-18H2,1-5H3,(H2,32,42)(H,33,39)(H,34,37)(H,35,41)(H,36,40)/t20?,23-,24-/m0/s1
• InChIKey: RNHJNCGLNZSESD-BMTNDILFSA-N
• XLogP: 0.94
• TPSA: 176.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide (CID 138470712) is (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)C(=O)C(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(N)=O.

What is the InChIKey of (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide?

The InChIKey is RNHJNCGLNZSESD-BMTNDILFSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-19(2)16-23(28(40)36-31(4,5)30(32)42)35-29(41)26(38)20(3)33-27(39)24(17-21-12-8-6-9-13-21)34-25(37)18-22-14-10-7-11-15-22/h6-15,19-20,23-24H,16-18H2,1-5H3,(H2,32,42)(H,33,39)(H,34,37)(H,35,41)(H,36,40)/t20?,23-,24-/m0/s1.

What are the key properties of (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide?

(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide has a molecular weight of 579.70 g/mol, XLogP of 0.94, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide is sourced from PubChem (CID 138470712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).