2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C31H35N7O6 — CID 18498583

About 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18498583) has the molecular formula C31H35N7O6 and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18498583
• Molecular Formula: C31H35N7O6
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.26
• IUPAC Name: 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C31H35N7O6/c32-23(14-20-16-33-17-35-20)30(42)38-11-3-6-27(38)29(41)36-25(12-18-7-9-21(39)10-8-18)28(40)37-26(31(43)44)13-19-15-34-24-5-2-1-4-22(19)24/h1-2,4-5,7-10,15-17,23,25-27,34,39H,3,6,11-14,32H2,(H,33,35)(H,36,41)(H,37,40)(H,43,44)
• InChIKey: LQUOFBBQTFRWKZ-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 206.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18498583) is 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is LQUOFBBQTFRWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O6/c32-23(14-20-16-33-17-35-20)30(42)38-11-3-6-27(38)29(41)36-25(12-18-7-9-21(39)10-8-18)28(40)37-26(31(43)44)13-19-15-34-24-5-2-1-4-22(19)24/h1-2,4-5,7-10,15-17,23,25-27,34,39H,3,6,11-14,32H2,(H,33,35)(H,36,41)(H,37,40)(H,43,44).

What are the key properties of 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 601.66 g/mol, XLogP of 1.00, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18498583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).