2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C36H41N5O9 — CID 23644689

IUPAC2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2ccccc2)C(N)=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C36H41N5O9/c1-3-25-19-24(16-17-29(25)41(34(46)36(49)50)30-14-8-7-13-26(30)35(47)48)21-28(39-22(2)42)33(45)38-18-10-9-15-31(43)40-27(32(37)44)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H2,37,44)(H,38,45)(H,39,42)(H,40,43)(H,47,48)(H,49,50)
InChIKeyOUSQUOSIODLPFL-UHFFFAOYSA-N
MW687.75 g/mol
LogP2.24
Rot. Bonds17

About 2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23644689) has the molecular formula C36H41N5O9 and a molecular weight of 687.75 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23644689
Molecular FormulaC36H41N5O9
Molecular Weight687.75 g/mol
Exact Mass687.29
IUPAC Name2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2ccccc2)C(N)=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C36H41N5O9/c1-3-25-19-24(16-17-29(25)41(34(46)36(49)50)30-14-8-7-13-26(30)35(47)48)21-28(39-22(2)42)33(45)38-18-10-9-15-31(43)40-27(32(37)44)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H2,37,44)(H,38,45)(H,39,42)(H,40,43)(H,47,48)(H,49,50)
InChIKeyOUSQUOSIODLPFL-UHFFFAOYSA-N
XLogP2.24
TPSA225.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.75
LogP ≤ 52.24
H-Bond Donors ≤ 56
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-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23644689) is 2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2ccccc2)C(N)=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is OUSQUOSIODLPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O9/c1-3-25-19-24(16-17-29(25)41(34(46)36(49)50)30-14-8-7-13-26(30)35(47)48)21-28(39-22(2)42)33(45)38-18-10-9-15-31(43)40-27(32(37)44)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H2,37,44)(H,38,45)(H,39,42)(H,40,43)(H,47,48)(H,49,50).
What are the key properties of 2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 687.75 g/mol, XLogP of 2.24, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23644689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).