(2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C32H41N3O5S — CID 508636

IUPAC(2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CN(Cc2ccccc2)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C32H41N3O5S/c1-25(2)22-35(41(39,40)29-19-17-26(3)18-20-29)30(32(37)38)16-10-11-21-33-31(36)24-34(28-14-8-5-9-15-28)23-27-12-6-4-7-13-27/h4-9,12-15,17-20,25,30H,10-11,16,21-24H2,1-3H3,(H,33,36)(H,37,38)/t30-/m0/s1
InChIKeyWNMJCUSDEYDSNU-PMERELPUSA-N
MW579.76 g/mol
LogP5.09
Rot. Bonds16

About (2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 508636) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is (2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID508636
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name(2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CN(Cc2ccccc2)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C32H41N3O5S/c1-25(2)22-35(41(39,40)29-19-17-26(3)18-20-29)30(32(37)38)16-10-11-21-33-31(36)24-34(28-14-8-5-9-15-28)23-27-12-6-4-7-13-27/h4-9,12-15,17-20,25,30H,10-11,16,21-24H2,1-3H3,(H,33,36)(H,37,38)/t30-/m0/s1
InChIKeyWNMJCUSDEYDSNU-PMERELPUSA-N
XLogP5.09
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 508636) is (2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CN(Cc2ccccc2)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is WNMJCUSDEYDSNU-PMERELPUSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-25(2)22-35(41(39,40)29-19-17-26(3)18-20-29)30(32(37)38)16-10-11-21-33-31(36)24-34(28-14-8-5-9-15-28)23-27-12-6-4-7-13-27/h4-9,12-15,17-20,25,30H,10-11,16,21-24H2,1-3H3,(H,33,36)(H,37,38)/t30-/m0/s1.
What are the key properties of (2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 579.76 g/mol, XLogP of 5.09, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[2-(N-benzylanilino)acetyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 508636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).