2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C29H35N5O6 — CID 18750584

About 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18750584) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18750584
• Molecular Formula: C29H35N5O6
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.26
• IUPAC Name: 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(O)C(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H35N5O6/c1-17(35)25(30)27(37)32-22(14-18-8-3-2-4-9-18)28(38)34-13-7-12-24(34)26(36)33-23(29(39)40)15-19-16-31-21-11-6-5-10-20(19)21/h2-6,8-11,16-17,22-25,31,35H,7,12-15,30H2,1H3,(H,32,37)(H,33,36)(H,39,40)
• InChIKey: HDRJFIOSAVKQOE-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 177.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18750584) is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(O)C(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is HDRJFIOSAVKQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-17(35)25(30)27(37)32-22(14-18-8-3-2-4-9-18)28(38)34-13-7-12-24(34)26(36)33-23(29(39)40)15-19-16-31-21-11-6-5-10-20(19)21/h2-6,8-11,16-17,22-25,31,35H,7,12-15,30H2,1H3,(H,32,37)(H,33,36)(H,39,40).

What are the key properties of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 549.63 g/mol, XLogP of 0.71, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18750584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).