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

C33H42N4O10S — CID 23646551

IUPAC2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-ethylsulfanylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCSCC[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/C33H42N4O10S/c1-4-22-18-21(13-14-26(22)37(30(41)33(46)47)27-11-7-6-10-23(27)31(42)43)19-25(35-20(3)38)29(40)34-16-9-8-12-28(39)36-24(32(44)45)15-17-48-5-2/h6-7,10-11,13-14,18,24-25H,4-5,8-9,12,15-17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
InChIKeyFHVZPHJYSOAMGV-SKCDSABHSA-N
MW686.78 g/mol
LogP2.74
Rot. Bonds19

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

2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-ethylsulfanylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23646551) has the molecular formula C33H42N4O10S and a molecular weight of 686.78 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-ethylsulfanylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-ethylsulfanylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23646551
Molecular FormulaC33H42N4O10S
Molecular Weight686.78 g/mol
Exact Mass686.26
IUPAC Name2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-ethylsulfanylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCSCC[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/C33H42N4O10S/c1-4-22-18-21(13-14-26(22)37(30(41)33(46)47)27-11-7-6-10-23(27)31(42)43)19-25(35-20(3)38)29(40)34-16-9-8-12-28(39)36-24(32(44)45)15-17-48-5-2/h6-7,10-11,13-14,18,24-25H,4-5,8-9,12,15-17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
InChIKeyFHVZPHJYSOAMGV-SKCDSABHSA-N
XLogP2.74
TPSA219.51 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-carboxy-3-ethylsulfanylpropyl]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-3-ethylsulfanylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23646551) is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-ethylsulfanylpropyl]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-3-ethylsulfanylpropyl]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-3-ethylsulfanylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCSCC[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-carboxy-3-ethylsulfanylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is FHVZPHJYSOAMGV-SKCDSABHSA-N. The full InChI is InChI=1S/C33H42N4O10S/c1-4-22-18-21(13-14-26(22)37(30(41)33(46)47)27-11-7-6-10-23(27)31(42)43)19-25(35-20(3)38)29(40)34-16-9-8-12-28(39)36-24(32(44)45)15-17-48-5-2/h6-7,10-11,13-14,18,24-25H,4-5,8-9,12,15-17,19H2,1-3H3,(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-carboxy-3-ethylsulfanylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-ethylsulfanylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 686.78 g/mol, XLogP of 2.74, 19 rotatable bonds, 6 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-3-ethylsulfanylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23646551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).