4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid

C39H44N4O5S — CID 10233595

IUPAC4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)[C@@H](N)Cc1ccc(C(=O)O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C39H44N4O5S/c1-3-25(2)34(37(45)41-24-28-10-6-4-7-11-28)43-36(44)33(23-27-14-18-30(19-15-27)29-12-8-5-9-13-29)42-38(46)35(49)32(40)22-26-16-20-31(21-17-26)39(47)48/h4-21,25,32-35,49H,3,22-24,40H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)(H,47,48)/t25-,32-,33-,34-,35-/m0/s1
InChIKeyQGZMLCBQNFDMOQ-RWLDMDKJSA-N
MW680.87 g/mol
LogP4.79
Rot. Bonds16

About 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid

4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (PubChem CID 10233595) has the molecular formula C39H44N4O5S and a molecular weight of 680.87 g/mol. Its IUPAC name is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
PubChem CID10233595
Molecular FormulaC39H44N4O5S
Molecular Weight680.87 g/mol
Exact Mass680.30
IUPAC Name4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)[C@@H](N)Cc1ccc(C(=O)O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C39H44N4O5S/c1-3-25(2)34(37(45)41-24-28-10-6-4-7-11-28)43-36(44)33(23-27-14-18-30(19-15-27)29-12-8-5-9-13-29)42-38(46)35(49)32(40)22-26-16-20-31(21-17-26)39(47)48/h4-21,25,32-35,49H,3,22-24,40H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)(H,47,48)/t25-,32-,33-,34-,35-/m0/s1
InChIKeyQGZMLCBQNFDMOQ-RWLDMDKJSA-N
XLogP4.79
TPSA150.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.87
LogP ≤ 54.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]sulfamoylmethyl]benzoic acid
CID 70306716
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 10146848
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 10146954
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 10233664
3-[4-Cyano-4-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-butyl]-benzoic acid
CID 11827945
4-[(2R,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 73347237
4-(1-Diphenylacetylamino-2-phenyl-ethyl)-benzoic acid
CID 10342932
4-[((S)-2-{(1S,5S)-4-[(2S,4S)-4-((S)-2-Acetylamino-3-phenyl-propionylamino)-3-hydroxy-5-phenyl-pentanoylamino]-5-cyclohexyl-3-hydroxy-pentanoylamino}-3-methyl-butyrylamino)-methyl]-benzoic acid
CID 44343400
2-[[(1S)-2-[[(1S)-1-[1-[2-[[2-[[(1S)-2-amino-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butylcarbamoyl]-3-methyl-butyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamoyl]-6-methyl-benzoic acid
CID 3010813
4-(2-Diphenylacetylamino-2-phenyl-ethyl)-benzoic acid
CID 10455640
3''-[((R)-2-Amino-3-mercapto-propionylamino)-methyl]-biphenyl-3-carboxylic acid
CID 10496660
3-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)-2-carboxy-ethylcarbamoyl]-2-cyclohexyl-ethylcarbamoyl}-naphthalene-2-carboxylic acid
CID 493887

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
The IUPAC name of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (CID 10233595) is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid.
What is the SMILES notation for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
The canonical SMILES for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)[C@@H](N)Cc1ccc(C(=O)O)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
The InChIKey is QGZMLCBQNFDMOQ-RWLDMDKJSA-N. The full InChI is InChI=1S/C39H44N4O5S/c1-3-25(2)34(37(45)41-24-28-10-6-4-7-11-28)43-36(44)33(23-27-14-18-30(19-15-27)29-12-8-5-9-13-29)42-38(46)35(49)32(40)22-26-16-20-31(21-17-26)39(47)48/h4-21,25,32-35,49H,3,22-24,40H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)(H,47,48)/t25-,32-,33-,34-,35-/m0/s1.
What are the key properties of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid has a molecular weight of 680.87 g/mol, XLogP of 4.79, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid is sourced from PubChem (CID 10233595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).