(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C36H35N3O5 — CID 18663490

About (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18663490) has the molecular formula C36H35N3O5 and a molecular weight of 589.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18663490
• Molecular Formula: C36H35N3O5
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.26
• IUPAC Name: (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(Oc3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
• InChI: InChI=1S/C36H35N3O5/c1-23-17-24(2)19-26(18-23)35(41)39(3)33(20-25-13-15-29(16-14-25)44-28-9-5-4-6-10-28)34(40)38-32(36(42)43)21-27-22-37-31-12-8-7-11-30(27)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33-/m0/s1
• InChIKey: NFOLATDJLKYTAJ-LQJZCPKCSA-N
• XLogP: 6.07
• TPSA: 111.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18663490) is (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(Oc3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is NFOLATDJLKYTAJ-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H35N3O5/c1-23-17-24(2)19-26(18-23)35(41)39(3)33(20-25-13-15-29(16-14-25)44-28-9-5-4-6-10-28)34(40)38-32(36(42)43)21-27-22-37-31-12-8-7-11-30(27)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 589.69 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18663490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).