(2S)-2-[[(2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C27H35ClN4O5S — CID 11801040

About (2S)-2-[[(2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11801040) has the molecular formula C27H35ClN4O5S and a molecular weight of 563.12 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11801040
• Molecular Formula: C27H35ClN4O5S
• Molecular Weight: 563.12 g/mol
• Exact Mass: 562.20
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CSCC[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H35ClN4O5S/c1-17(2)15-22(25(34)31-23(26(35)36)16-18-7-5-4-6-8-18)30-24(33)21(13-14-38-3)32-27(37)29-20-11-9-19(28)10-12-20/h4-12,17,21-23H,13-16H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)/t21-,22-,23-/m0/s1
• InChIKey: IRRCGGPOOAUNHN-VABKMULXSA-N
• XLogP: 3.93
• 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	563.12
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 11801040) is (2S)-2-[[(2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CSCC[C@H](NC(=O)Nc1ccc(Cl)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)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is IRRCGGPOOAUNHN-VABKMULXSA-N. The full InChI is InChI=1S/C27H35ClN4O5S/c1-17(2)15-22(25(34)31-23(26(35)36)16-18-7-5-4-6-8-18)30-24(33)21(13-14-38-3)32-27(37)29-20-11-9-19(28)10-12-20/h4-12,17,21-23H,13-16H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)/t21-,22-,23-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 563.12 g/mol, XLogP of 3.93, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11801040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).