2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

C41H52ClN5O6 — CID 87415453

About 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 87415453) has the molecular formula C41H52ClN5O6 and a molecular weight of 746.35 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
• PubChem CID: 87415453
• Molecular Formula: C41H52ClN5O6
• Molecular Weight: 746.35 g/mol
• Exact Mass: 745.36
• IUPAC Name: 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
• SMILES: CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C41H52ClN5O6/c1-26(2)22-33(36(48)41(5)25-53-41)44-39(51)35(24-29-14-10-7-11-15-29)46-38(50)34(23-27(3)4)45-37(49)32(21-16-28-12-8-6-9-13-28)47-40(52)43-31-19-17-30(42)18-20-31/h6-15,17-20,26-27,32-35H,16,21-25H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)(H2,43,47,52)/t32-,33?,34?,35-,41?/m0/s1
• InChIKey: ZZWVHCPXQIZNCK-XVGMOLLFSA-N
• XLogP: 5.61
• TPSA: 158.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.35
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The IUPAC name of 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 87415453) is 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

What is the SMILES notation for 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The canonical SMILES for 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1.

What is the InChIKey of 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The InChIKey is ZZWVHCPXQIZNCK-XVGMOLLFSA-N. The full InChI is InChI=1S/C41H52ClN5O6/c1-26(2)22-33(36(48)41(5)25-53-41)44-39(51)35(24-29-14-10-7-11-15-29)46-38(50)34(23-27(3)4)45-37(49)32(21-16-28-12-8-6-9-13-28)47-40(52)43-31-19-17-30(42)18-20-31/h6-15,17-20,26-27,32-35H,16,21-25H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)(H2,43,47,52)/t32-,33?,34?,35-,41?/m0/s1.

What are the key properties of 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 746.35 g/mol, XLogP of 5.61, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 87415453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).