(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid

C32H35N3O4 — CID 18663510

About (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18663510) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18663510
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid
• SMILES: Cc1cc(C)cc(C(=O)N(C)[C@@H](C)C(=O)N(c2cc(C)cc(C)c2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
• InChI: InChI=1S/C32H35N3O4/c1-19-11-20(2)14-24(13-19)31(37)34(6)23(5)30(36)35(26-15-21(3)12-22(4)16-26)29(32(38)39)17-25-18-33-28-10-8-7-9-27(25)28/h7-16,18,23,29,33H,17H2,1-6H3,(H,38,39)/t23-,29-/m0/s1
• InChIKey: NCNXMESQNABUJF-IADCTJSHSA-N
• XLogP: 5.59
• TPSA: 93.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid (CID 18663510) is (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@@H](C)C(=O)N(c2cc(C)cc(C)c2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1.

What is the InChIKey of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is NCNXMESQNABUJF-IADCTJSHSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-19-11-20(2)14-24(13-19)31(37)34(6)23(5)30(36)35(26-15-21(3)12-22(4)16-26)29(32(38)39)17-25-18-33-28-10-8-7-9-27(25)28/h7-16,18,23,29,33H,17H2,1-6H3,(H,38,39)/t23-,29-/m0/s1.

What are the key properties of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 525.65 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18663510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).