2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C37H39N5O10 — CID 45268692

IUPAC2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(C(=O)O)c2c[nH]c3ccccc23)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C37H39N5O10/c1-3-23-18-22(15-16-29(23)42(34(46)37(51)52)30-13-7-5-11-25(30)35(47)48)19-28(40-21(2)43)33(45)38-17-9-8-14-31(44)41-32(36(49)50)26-20-39-27-12-6-4-10-24(26)27/h4-7,10-13,15-16,18,20,28,32,39H,3,8-9,14,17,19H2,1-2H3,(H,38,45)(H,40,43)(H,41,44)(H,47,48)(H,49,50)(H,51,52)
InChIKeyGAMJGDOTHYYIAO-UHFFFAOYSA-N
MW713.74 g/mol
LogP3.45
Rot. Bonds16

About 2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 45268692) has the molecular formula C37H39N5O10 and a molecular weight of 713.74 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID45268692
Molecular FormulaC37H39N5O10
Molecular Weight713.74 g/mol
Exact Mass713.27
IUPAC Name2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(C(=O)O)c2c[nH]c3ccccc23)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C37H39N5O10/c1-3-23-18-22(15-16-29(23)42(34(46)37(51)52)30-13-7-5-11-25(30)35(47)48)19-28(40-21(2)43)33(45)38-17-9-8-14-31(44)41-32(36(49)50)26-20-39-27-12-6-4-10-24(26)27/h4-7,10-13,15-16,18,20,28,32,39H,3,8-9,14,17,19H2,1-2H3,(H,38,45)(H,40,43)(H,41,44)(H,47,48)(H,49,50)(H,51,52)
InChIKeyGAMJGDOTHYYIAO-UHFFFAOYSA-N
XLogP3.45
TPSA235.30 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.74
LogP ≤ 53.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 45268692) is 2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(C(=O)O)c2c[nH]c3ccccc23)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is GAMJGDOTHYYIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O10/c1-3-23-18-22(15-16-29(23)42(34(46)37(51)52)30-13-7-5-11-25(30)35(47)48)19-28(40-21(2)43)33(45)38-17-9-8-14-31(44)41-32(36(49)50)26-20-39-27-12-6-4-10-24(26)27/h4-7,10-13,15-16,18,20,28,32,39H,3,8-9,14,17,19H2,1-2H3,(H,38,45)(H,40,43)(H,41,44)(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 713.74 g/mol, XLogP of 3.45, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 45268692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).