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

C33H42N4O10S — CID 23646552

IUPAC2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C33H42N4O10S/c1-5-22-18-21(13-14-26(22)37(30(41)32(44)45)27-11-7-6-10-23(27)31(42)43)19-25(35-20(2)38)29(40)34-16-9-8-12-28(39)36-24(15-17-48-4)33(46)47-3/h6-7,10-11,13-14,18,24-25H,5,8-9,12,15-17,19H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)/t24-,25?/m0/s1
InChIKeyUMSOBSQPENLMAP-SKCDSABHSA-N
MW686.78 g/mol
LogP2.44
Rot. Bonds18

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

2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23646552) has the molecular formula C33H42N4O10S and a molecular weight of 686.78 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23646552
Molecular FormulaC33H42N4O10S
Molecular Weight686.78 g/mol
Exact Mass686.26
IUPAC Name2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C33H42N4O10S/c1-5-22-18-21(13-14-26(22)37(30(41)32(44)45)27-11-7-6-10-23(27)31(42)43)19-25(35-20(2)38)29(40)34-16-9-8-12-28(39)36-24(15-17-48-4)33(46)47-3/h6-7,10-11,13-14,18,24-25H,5,8-9,12,15-17,19H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)/t24-,25?/m0/s1
InChIKeyUMSOBSQPENLMAP-SKCDSABHSA-N
XLogP2.44
TPSA208.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.78
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23646552) is 2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-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-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]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](CCSC)C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is UMSOBSQPENLMAP-SKCDSABHSA-N. The full InChI is InChI=1S/C33H42N4O10S/c1-5-22-18-21(13-14-26(22)37(30(41)32(44)45)27-11-7-6-10-23(27)31(42)43)19-25(35-20(2)38)29(40)34-16-9-8-12-28(39)36-24(15-17-48-4)33(46)47-3/h6-7,10-11,13-14,18,24-25H,5,8-9,12,15-17,19H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)/t24-,25?/m0/s1.
What are the key properties of 2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 686.78 g/mol, XLogP of 2.44, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[[5-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23646552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).