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

C30H39N5O6 — CID 138470691

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

(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[[2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide (PubChem CID 138470691) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[[2-oxo-3-[[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)-2-[[2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide
• PubChem CID: 138470691
• Molecular Formula: C30H39N5O6
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.29
• IUPAC Name: (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[[2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide
• SMILES: CCC[C@H](NC(=O)C(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(N)=O
• InChI: InChI=1S/C30H39N5O6/c1-5-12-22(27(39)35-30(3,4)29(31)41)34-28(40)25(37)19(2)32-26(38)23(17-20-13-8-6-9-14-20)33-24(36)18-21-15-10-7-11-16-21/h6-11,13-16,19,22-23H,5,12,17-18H2,1-4H3,(H2,31,41)(H,32,38)(H,33,36)(H,34,40)(H,35,39)/t19?,22-,23?/m0/s1
• InChIKey: MMINWEIZNQLOTQ-UTCTYZAISA-N
• XLogP: 0.70
• TPSA: 176.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	0.70
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)-2-[[2-oxo-3-[[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)-2-[[2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide (CID 138470691) is (2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[[2-oxo-3-[[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)-2-[[2-oxo-3-[[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)-2-[[2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide is CCC[C@H](NC(=O)C(=O)C(C)NC(=O)C(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)-2-[[2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide?

The InChIKey is MMINWEIZNQLOTQ-UTCTYZAISA-N. The full InChI is InChI=1S/C30H39N5O6/c1-5-12-22(27(39)35-30(3,4)29(31)41)34-28(40)25(37)19(2)32-26(38)23(17-20-13-8-6-9-14-20)33-24(36)18-21-15-10-7-11-16-21/h6-11,13-16,19,22-23H,5,12,17-18H2,1-4H3,(H2,31,41)(H,32,38)(H,33,36)(H,34,40)(H,35,39)/t19?,22-,23?/m0/s1.

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

(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[[2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide has a molecular weight of 565.67 g/mol, XLogP of 0.70, 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)-2-[[2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide is sourced from PubChem (CID 138470691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).