(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide

C35H40N4O7S — CID 58746871

About (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide

(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide (PubChem CID 58746871) has the molecular formula C35H40N4O7S and a molecular weight of 660.79 g/mol. Its IUPAC name is (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide
• PubChem CID: 58746871
• Molecular Formula: C35H40N4O7S
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.26
• IUPAC Name: (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide
• SMILES: CCCCCNC(=O)[C@H](Cc1ccc(C2=CS(=O)(=O)NC2=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(OC)cc1
• InChI: InChI=1S/C35H40N4O7S/c1-3-4-8-19-36-34(42)30(21-25-11-15-27(16-12-25)29-23-47(44,45)39-33(29)41)38-35(43)31(20-24-9-6-5-7-10-24)37-32(40)22-26-13-17-28(46-2)18-14-26/h5-7,9-18,23,30-31H,3-4,8,19-22H2,1-2H3,(H,36,42)(H,37,40)(H,38,43)(H,39,41)/t30-,31-/m0/s1
• InChIKey: PRSOVSXLJYVMQB-CONSDPRKSA-N
• XLogP: 2.80
• TPSA: 159.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide (CID 58746871) is (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide is CCCCCNC(=O)[C@H](Cc1ccc(C2=CS(=O)(=O)NC2=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(OC)cc1.

What is the InChIKey of (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide?

The InChIKey is PRSOVSXLJYVMQB-CONSDPRKSA-N. The full InChI is InChI=1S/C35H40N4O7S/c1-3-4-8-19-36-34(42)30(21-25-11-15-27(16-12-25)29-23-47(44,45)39-33(29)41)38-35(43)31(20-24-9-6-5-7-10-24)37-32(40)22-26-13-17-28(46-2)18-14-26/h5-7,9-18,23,30-31H,3-4,8,19-22H2,1-2H3,(H,36,42)(H,37,40)(H,38,43)(H,39,41)/t30-,31-/m0/s1.

What are the key properties of (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide?

(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide has a molecular weight of 660.79 g/mol, XLogP of 2.80, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-4-yl)phenyl]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 58746871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).