2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid

C30H34N8O6 — CID 22659031

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22659031) has the molecular formula C30H34N8O6 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22659031
• Molecular Formula: C30H34N8O6
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.26
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C30H34N8O6/c31-21(13-26(32)39)27(40)36-23(11-18-14-34-22-9-5-4-8-20(18)22)28(41)37-24(12-19-15-33-16-35-19)29(42)38-25(30(43)44)10-17-6-2-1-3-7-17/h1-9,14-16,21,23-25,34H,10-13,31H2,(H2,32,39)(H,33,35)(H,36,40)(H,37,41)(H,38,42)(H,43,44)
• InChIKey: HTAFUWJMFQZDIQ-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 238.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid (CID 22659031) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid is NC(=O)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is HTAFUWJMFQZDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O6/c31-21(13-26(32)39)27(40)36-23(11-18-14-34-22-9-5-4-8-20(18)22)28(41)37-24(12-19-15-33-16-35-19)29(42)38-25(30(43)44)10-17-6-2-1-3-7-17/h1-9,14-16,21,23-25,34H,10-13,31H2,(H2,32,39)(H,33,35)(H,36,40)(H,37,41)(H,38,42)(H,43,44).

What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 602.65 g/mol, XLogP of -0.34, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22659031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).