2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

C33H40N6O7 — CID 22699724

About 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 22699724) has the molecular formula C33H40N6O7 and a molecular weight of 632.72 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 22699724
• Molecular Formula: C33H40N6O7
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.30
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C33H40N6O7/c1-18(2)13-28(33(45)46)39-32(44)27(15-20-17-36-25-10-6-4-8-22(20)25)38-31(43)26(37-30(42)23(34)11-12-29(40)41)14-19-16-35-24-9-5-3-7-21(19)24/h3-10,16-18,23,26-28,35-36H,11-15,34H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,41)(H,45,46)
• InChIKey: OPJFYZRFLWYLJG-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 219.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (CID 22699724) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is OPJFYZRFLWYLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O7/c1-18(2)13-28(33(45)46)39-32(44)27(15-20-17-36-25-10-6-4-8-22(20)25)38-31(43)26(37-30(42)23(34)11-12-29(40)41)14-19-16-35-24-9-5-3-7-21(19)24/h3-10,16-18,23,26-28,35-36H,11-15,34H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,41)(H,45,46).

What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 632.72 g/mol, XLogP of 2.21, 16 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22699724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).