(2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid

C30H36N4O6S — CID 59361290

About (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid (PubChem CID 59361290) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid
• PubChem CID: 59361290
• Molecular Formula: C30H36N4O6S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid
• SMILES: C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)O
• InChI: InChI=1S/C30H36N4O6S/c1-20(23-13-9-6-10-14-23)32-28(35)24-16-25(18-27(17-24)34(3)41(4,39)40)29(36)33-26(19-31-21(2)30(37)38)15-22-11-7-5-8-12-22/h5-14,16-18,20-21,26,31H,15,19H2,1-4H3,(H,32,35)(H,33,36)(H,37,38)/t20-,21+,26+/m1/s1
• InChIKey: LOQACANIVADLHP-SWYRRKHMSA-N
• XLogP: 2.98
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid (CID 59361290) is (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid is C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid?

The InChIKey is LOQACANIVADLHP-SWYRRKHMSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-20(23-13-9-6-10-14-23)32-28(35)24-16-25(18-27(17-24)34(3)41(4,39)40)29(36)33-26(19-31-21(2)30(37)38)15-22-11-7-5-8-12-22/h5-14,16-18,20-21,26,31H,15,19H2,1-4H3,(H,32,35)(H,33,36)(H,37,38)/t20-,21+,26+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid has a molecular weight of 580.71 g/mol, XLogP of 2.98, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid is sourced from PubChem (CID 59361290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).