(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

C28H38N4O5S — CID 10697767

About (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10697767) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10697767
• Molecular Formula: C28H38N4O5S
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.26
• IUPAC Name: (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CSCC[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C28H38N4O5S/c1-18(2)16-23(26(34)31-24(27(35)36)17-20-8-6-5-7-9-20)30-25(33)22(14-15-38-4)32-28(37)29-21-12-10-19(3)11-13-21/h5-13,18,22-24H,14-17H2,1-4H3,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)/t22-,23-,24-/m0/s1
• InChIKey: PLCXJCVTPGXNOI-HJOGWXRNSA-N
• XLogP: 3.58
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 10697767) is (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is CSCC[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is PLCXJCVTPGXNOI-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-18(2)16-23(26(34)31-24(27(35)36)17-20-8-6-5-7-9-20)30-25(33)22(14-15-38-4)32-28(37)29-21-12-10-19(3)11-13-21/h5-13,18,22-24H,14-17H2,1-4H3,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)/t22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 542.70 g/mol, XLogP of 3.58, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10697767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).