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

C33H42N4O10 — CID 23644694

IUPAC2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O)C(=O)O
InChIInChI=1S/C33H42N4O10/c1-4-6-12-24(32(44)45)36-28(39)14-9-10-17-34-29(40)25(35-20(3)38)19-21-15-16-26(22(5-2)18-21)37(30(41)33(46)47)27-13-8-7-11-23(27)31(42)43/h7-8,11,13,15-16,18,24-25H,4-6,9-10,12,14,17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
InChIKeyRHLVQCYCENTGQZ-SKCDSABHSA-N
MW654.72 g/mol
LogP2.79
Rot. Bonds18

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

2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23644694) has the molecular formula C33H42N4O10 and a molecular weight of 654.72 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23644694
Molecular FormulaC33H42N4O10
Molecular Weight654.72 g/mol
Exact Mass654.29
IUPAC Name2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O)C(=O)O
InChIInChI=1S/C33H42N4O10/c1-4-6-12-24(32(44)45)36-28(39)14-9-10-17-34-29(40)25(35-20(3)38)19-21-15-16-26(22(5-2)18-21)37(30(41)33(46)47)27-13-8-7-11-23(27)31(42)43/h7-8,11,13,15-16,18,24-25H,4-6,9-10,12,14,17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
InChIKeyRHLVQCYCENTGQZ-SKCDSABHSA-N
XLogP2.79
TPSA219.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 52.79
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-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23644694) is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxypentyl]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-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O)C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is RHLVQCYCENTGQZ-SKCDSABHSA-N. The full InChI is InChI=1S/C33H42N4O10/c1-4-6-12-24(32(44)45)36-28(39)14-9-10-17-34-29(40)25(35-20(3)38)19-21-15-16-26(22(5-2)18-21)37(30(41)33(46)47)27-13-8-7-11-23(27)31(42)43/h7-8,11,13,15-16,18,24-25H,4-6,9-10,12,14,17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1.
What are the key properties of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 654.72 g/mol, XLogP of 2.79, 18 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-[[(1S)-1-carboxypentyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23644694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).