2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C36H40N4O11 — CID 45268696

IUPAC2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C36H40N4O11/c1-3-24-18-23(13-16-29(24)40(33(45)36(50)51)30-9-5-4-8-26(30)34(46)47)20-27(38-21(2)41)32(44)37-17-7-6-10-31(43)39-28(35(48)49)19-22-11-14-25(42)15-12-22/h4-5,8-9,11-16,18,27-28,42H,3,6-7,10,17,19-20H2,1-2H3,(H,37,44)(H,38,41)(H,39,43)(H,46,47)(H,48,49)(H,50,51)/t27?,28-/m0/s1
InChIKeyCSFGNKSFHPPXHC-CPRJBALCSA-N
MW704.73 g/mol
LogP2.55
Rot. Bonds17

About 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 45268696) has the molecular formula C36H40N4O11 and a molecular weight of 704.73 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID45268696
Molecular FormulaC36H40N4O11
Molecular Weight704.73 g/mol
Exact Mass704.27
IUPAC Name2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C36H40N4O11/c1-3-24-18-23(13-16-29(24)40(33(45)36(50)51)30-9-5-4-8-26(30)34(46)47)20-27(38-21(2)41)32(44)37-17-7-6-10-31(43)39-28(35(48)49)19-22-11-14-25(42)15-12-22/h4-5,8-9,11-16,18,27-28,42H,3,6-7,10,17,19-20H2,1-2H3,(H,37,44)(H,38,41)(H,39,43)(H,46,47)(H,48,49)(H,50,51)/t27?,28-/m0/s1
InChIKeyCSFGNKSFHPPXHC-CPRJBALCSA-N
XLogP2.55
TPSA239.74 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 52.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 45268696) is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is CSFGNKSFHPPXHC-CPRJBALCSA-N. The full InChI is InChI=1S/C36H40N4O11/c1-3-24-18-23(13-16-29(24)40(33(45)36(50)51)30-9-5-4-8-26(30)34(46)47)20-27(38-21(2)41)32(44)37-17-7-6-10-31(43)39-28(35(48)49)19-22-11-14-25(42)15-12-22/h4-5,8-9,11-16,18,27-28,42H,3,6-7,10,17,19-20H2,1-2H3,(H,37,44)(H,38,41)(H,39,43)(H,46,47)(H,48,49)(H,50,51)/t27?,28-/m0/s1.
What are the key properties of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 704.73 g/mol, XLogP of 2.55, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 45268696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).