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

C32H40N4O12S — CID 23644695

IUPAC2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-methylsulfonylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C32H40N4O12S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-49(3,47)48/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24?/m0/s1
InChIKeyFSNNWMONNMKYTQ-UXMRNZNESA-N
MW704.76 g/mol
LogP1.03
Rot. Bonds18

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

2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-methylsulfonylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23644695) has the molecular formula C32H40N4O12S and a molecular weight of 704.76 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-methylsulfonylpropyl]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-methylsulfonylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23644695
Molecular FormulaC32H40N4O12S
Molecular Weight704.76 g/mol
Exact Mass704.24
IUPAC Name2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-methylsulfonylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C32H40N4O12S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-49(3,47)48/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24?/m0/s1
InChIKeyFSNNWMONNMKYTQ-UXMRNZNESA-N
XLogP1.03
TPSA253.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.76
LogP ≤ 51.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-methylsulfonylpropyl]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-methylsulfonylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23644695) is 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-methylsulfonylpropyl]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-methylsulfonylpropyl]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-methylsulfonylpropyl]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](CCS(C)(=O)=O)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-3-methylsulfonylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is FSNNWMONNMKYTQ-UXMRNZNESA-N. The full InChI is InChI=1S/C32H40N4O12S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-49(3,47)48/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24?/m0/s1.
What are the key properties of 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-methylsulfonylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-methylsulfonylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 704.76 g/mol, XLogP of 1.03, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-methylsulfonylpropyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23644695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).