(2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide

C30H40N6O5 — CID 132532499

About (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide

(2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide (PubChem CID 132532499) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol. Its IUPAC name is (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
• PubChem CID: 132532499
• Molecular Formula: C30H40N6O5
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.31
• IUPAC Name: (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
• SMILES: Cc1cc(NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])c(=O)n([C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c1
• InChI: InChI=1S/C30H40N6O5/c1-18(2)12-22(26(37)30(6)17-41-30)32-28(39)25(13-19(3)4)36-16-20(5)14-24(29(36)40)33-27(38)23(34-35-31)15-21-10-8-7-9-11-21/h7-11,14,16,18-19,22-23,25H,12-13,15,17H2,1-6H3,(H,32,39)(H,33,38)/t22-,23-,25-,30+/m0/s1
• InChIKey: IXMXSNBWDALEEU-VAVWXBAFSA-N
• XLogP: 4.49
• TPSA: 158.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide (CID 132532499) is (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide is Cc1cc(NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])c(=O)n([C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c1.

What is the InChIKey of (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide?

The InChIKey is IXMXSNBWDALEEU-VAVWXBAFSA-N. The full InChI is InChI=1S/C30H40N6O5/c1-18(2)12-22(26(37)30(6)17-41-30)32-28(39)25(13-19(3)4)36-16-20(5)14-24(29(36)40)33-27(38)23(34-35-31)15-21-10-8-7-9-11-21/h7-11,14,16,18-19,22-23,25H,12-13,15,17H2,1-6H3,(H,32,39)(H,33,38)/t22-,23-,25-,30+/m0/s1.

What are the key properties of (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide?

(2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide has a molecular weight of 564.69 g/mol, XLogP of 4.49, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[(2S)-2-azido-3-phenylpropanoyl]amino]-5-methyl-2-oxo-1-pyridinyl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 132532499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).