2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid

C27H31N5O8 — CID 19945206

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (PubChem CID 19945206) has the molecular formula C27H31N5O8 and a molecular weight of 553.57 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
• PubChem CID: 19945206
• Molecular Formula: C27H31N5O8
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C27H31N5O8/c28-19(12-16-13-29-20-4-2-1-3-18(16)20)25(37)30-14-23(34)31-22(11-15-5-7-17(33)8-6-15)26(38)32-21(27(39)40)9-10-24(35)36/h1-8,13,19,21-22,29,33H,9-12,14,28H2,(H,30,37)(H,31,34)(H,32,38)(H,35,36)(H,39,40)
• InChIKey: WHLMQISDYDASEW-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 223.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	0.02
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]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (CID 19945206) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O.

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

The InChIKey is WHLMQISDYDASEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O8/c28-19(12-16-13-29-20-4-2-1-3-18(16)20)25(37)30-14-23(34)31-22(11-15-5-7-17(33)8-6-15)26(38)32-21(27(39)40)9-10-24(35)36/h1-8,13,19,21-22,29,33H,9-12,14,28H2,(H,30,37)(H,31,34)(H,32,38)(H,35,36)(H,39,40).

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid has a molecular weight of 553.57 g/mol, XLogP of 0.02, 14 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]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19945206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).