(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C30H32N4O4 — CID 175905278

About (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 175905278) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 175905278
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: NCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C30H32N4O4/c31-16-6-11-28(35)33-26(18-23-19-32-25-10-5-4-9-24(23)25)29(36)34-27(30(37)38)17-20-12-14-22(15-13-20)21-7-2-1-3-8-21/h1-5,7-10,12-15,19,26-27,32H,6,11,16-18,31H2,(H,33,35)(H,34,36)(H,37,38)/t26-,27-/m0/s1
• InChIKey: VDWGIVNBIMOWIX-SVBPBHIXSA-N
• XLogP: 3.41
• TPSA: 137.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 175905278) is (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is NCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The InChIKey is VDWGIVNBIMOWIX-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H32N4O4/c31-16-6-11-28(35)33-26(18-23-19-32-25-10-5-4-9-24(23)25)29(36)34-27(30(37)38)17-20-12-14-22(15-13-20)21-7-2-1-3-8-21/h1-5,7-10,12-15,19,26-27,32H,6,11,16-18,31H2,(H,33,35)(H,34,36)(H,37,38)/t26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 512.61 g/mol, XLogP of 3.41, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 175905278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).