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

C36H45N7O13 — CID 22476654

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

2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 22476654) has the molecular formula C36H45N7O13 and a molecular weight of 783.79 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
• PubChem CID: 22476654
• Molecular Formula: C36H45N7O13
• Molecular Weight: 783.79 g/mol
• Exact Mass: 783.31
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
• SMILES: CC(O)C(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C36H45N7O13/c1-18(44)31(35(54)41-26(36(55)56)11-13-30(49)50)43-28(46)17-39-33(52)27(15-20-16-38-24-5-3-2-4-22(20)24)42-34(53)25(10-12-29(47)48)40-32(51)23(37)14-19-6-8-21(45)9-7-19/h2-9,16,18,23,25-27,31,38,44-45H,10-15,17,37H2,1H3,(H,39,52)(H,40,51)(H,41,54)(H,42,53)(H,43,46)(H,47,48)(H,49,50)(H,55,56)
• InChIKey: YUHZUODNTVRQEB-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 339.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.79
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 22476654) is 2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is YUHZUODNTVRQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O13/c1-18(44)31(35(54)41-26(36(55)56)11-13-30(49)50)43-28(46)17-39-33(52)27(15-20-16-38-24-5-3-2-4-22(20)24)42-34(53)25(10-12-29(47)48)40-32(51)23(37)14-19-6-8-21(45)9-7-19/h2-9,16,18,23,25-27,31,38,44-45H,10-15,17,37H2,1H3,(H,39,52)(H,40,51)(H,41,54)(H,42,53)(H,43,46)(H,47,48)(H,49,50)(H,55,56).

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

2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 783.79 g/mol, XLogP of -1.76, 22 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22476654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).