(2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C33H37N3O4 — CID 67674610

About (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 67674610) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 67674610
• Molecular Formula: C33H37N3O4
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.28
• IUPAC Name: (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCC(C)N(C(=O)c1cc(C)cc(C)c1)[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C33H37N3O4/c1-5-23(4)36(32(38)25-16-21(2)15-22(3)17-25)30(18-24-11-7-6-8-12-24)31(37)35-29(33(39)40)19-26-20-34-28-14-10-9-13-27(26)28/h6-17,20,23,29-30,34H,5,18-19H2,1-4H3,(H,35,37)(H,39,40)/t23?,29-,30+/m0/s1
• InChIKey: PIYZWOAZJDEFTK-XSJQRQGXSA-N
• XLogP: 5.45
• TPSA: 102.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 67674610) is (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCC(C)N(C(=O)c1cc(C)cc(C)c1)[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is PIYZWOAZJDEFTK-XSJQRQGXSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-5-23(4)36(32(38)25-16-21(2)15-22(3)17-25)30(18-24-11-7-6-8-12-24)31(37)35-29(33(39)40)19-26-20-34-28-14-10-9-13-27(26)28/h6-17,20,23,29-30,34H,5,18-19H2,1-4H3,(H,35,37)(H,39,40)/t23?,29-,30+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 539.68 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 67674610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).