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

C29H33N5O9 — CID 19947329

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (PubChem CID 19947329) has the molecular formula C29H33N5O9 and a molecular weight of 595.61 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
• PubChem CID: 19947329
• Molecular Formula: C29H33N5O9
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.23
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C29H33N5O9/c30-19(13-17-15-31-20-9-5-4-8-18(17)20)26(39)33-22(12-16-6-2-1-3-7-16)28(41)32-21(10-11-24(35)36)27(40)34-23(29(42)43)14-25(37)38/h1-9,15,19,21-23,31H,10-14,30H2,(H,32,41)(H,33,39)(H,34,40)(H,35,36)(H,37,38)(H,42,43)
• InChIKey: LMSHXDYVOYCXPL-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 241.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (CID 19947329) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.

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

The InChIKey is LMSHXDYVOYCXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O9/c30-19(13-17-15-31-20-9-5-4-8-18(17)20)26(39)33-22(12-16-6-2-1-3-7-16)28(41)32-21(10-11-24(35)36)27(40)34-23(29(42)43)14-25(37)38/h1-9,15,19,21-23,31H,10-14,30H2,(H,32,41)(H,33,39)(H,34,40)(H,35,36)(H,37,38)(H,42,43).

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid has a molecular weight of 595.61 g/mol, XLogP of 0.16, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 19947329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).