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

C37H42N4O10S — CID 22271970

IUPAC2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(CSCc2ccccc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C37H42N4O10S/c1-3-26-19-25(16-17-30(26)41(34(45)37(50)51)31-14-8-7-13-27(31)35(46)47)20-28(39-23(2)42)33(44)38-18-10-9-15-32(43)40-29(36(48)49)22-52-21-24-11-5-4-6-12-24/h4-8,11-14,16-17,19,28-29H,3,9-10,15,18,20-22H2,1-2H3,(H,38,44)(H,39,42)(H,40,43)(H,46,47)(H,48,49)(H,50,51)
InChIKeyPDPBRBCYPARRBW-UHFFFAOYSA-N
MW734.83 g/mol
LogP3.53
Rot. Bonds19

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

2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 22271970) has the molecular formula C37H42N4O10S and a molecular weight of 734.83 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID22271970
Molecular FormulaC37H42N4O10S
Molecular Weight734.83 g/mol
Exact Mass734.26
IUPAC Name2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(CSCc2ccccc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C37H42N4O10S/c1-3-26-19-25(16-17-30(26)41(34(45)37(50)51)31-14-8-7-13-27(31)35(46)47)20-28(39-23(2)42)33(44)38-18-10-9-15-32(43)40-29(36(48)49)22-52-21-24-11-5-4-6-12-24/h4-8,11-14,16-17,19,28-29H,3,9-10,15,18,20-22H2,1-2H3,(H,38,44)(H,39,42)(H,40,43)(H,46,47)(H,48,49)(H,50,51)
InChIKeyPDPBRBCYPARRBW-UHFFFAOYSA-N
XLogP3.53
TPSA219.51 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.83
LogP ≤ 53.53
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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Related Compounds

2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid
CID 166778603
2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid
CID 56663682
2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-(methanesulfonamido)-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid
CID 6118992
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid
CID 10439239
(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid
CID 67894607
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 22271970) is 2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(CSCc2ccccc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is PDPBRBCYPARRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O10S/c1-3-26-19-25(16-17-30(26)41(34(45)37(50)51)31-14-8-7-13-27(31)35(46)47)20-28(39-23(2)42)33(44)38-18-10-9-15-32(43)40-29(36(48)49)22-52-21-24-11-5-4-6-12-24/h4-8,11-14,16-17,19,28-29H,3,9-10,15,18,20-22H2,1-2H3,(H,38,44)(H,39,42)(H,40,43)(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 734.83 g/mol, XLogP of 3.53, 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-[(2-benzylsulfanyl-1-carboxyethyl)amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 22271970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).