2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid

C28H37N3O5S — CID 87165664

IUPAC2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(CC(=O)N[C@@H](CNC(=O)CS)C(C)C)Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H37N3O5S/c1-4-5-10-27(34)31(17-25(32)30-24(19(2)3)15-29-26(33)18-37)16-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28(35)36/h6-9,11-14,19,24,37H,4-5,10,15-18H2,1-3H3,(H,29,33)(H,30,32)(H,35,36)/t24-/m0/s1
InChIKeyWADVIXLHSFZHMZ-DEOSSOPVSA-N
MW527.69 g/mol
LogP3.76
Rot. Bonds14

About 2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid

2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid (PubChem CID 87165664) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is 2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid
PubChem CID87165664
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC Name2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(CC(=O)N[C@@H](CNC(=O)CS)C(C)C)Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H37N3O5S/c1-4-5-10-27(34)31(17-25(32)30-24(19(2)3)15-29-26(33)18-37)16-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28(35)36/h6-9,11-14,19,24,37H,4-5,10,15-18H2,1-3H3,(H,29,33)(H,30,32)(H,35,36)/t24-/m0/s1
InChIKeyWADVIXLHSFZHMZ-DEOSSOPVSA-N
XLogP3.76
TPSA115.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
2-(4-octylphenyl)benzoic acid
CID 23035037
N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 91257594
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
N-[2-[benzyl(methyl)amino]propyl]-2-sulfanylacetamide
CID 131141172
2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid
CID 58153796
methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 144597321
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
(2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165861
2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162647867

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid (CID 87165664) is 2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid is CCCCC(=O)N(CC(=O)N[C@@H](CNC(=O)CS)C(C)C)Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid?
The InChIKey is WADVIXLHSFZHMZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-4-5-10-27(34)31(17-25(32)30-24(19(2)3)15-29-26(33)18-37)16-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28(35)36/h6-9,11-14,19,24,37H,4-5,10,15-18H2,1-3H3,(H,29,33)(H,30,32)(H,35,36)/t24-/m0/s1.
What are the key properties of 2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid?
2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid has a molecular weight of 527.69 g/mol, XLogP of 3.76, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 87165664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).