(2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C31H38N2O5S — CID 513407

IUPAC(2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C(c2ccccc2)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C31H38N2O5S/c1-23(2)22-33(39(37,38)27-19-17-24(3)18-20-27)28(31(35)36)16-10-11-21-32-30(34)29(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,23,28-29H,10-11,16,21-22H2,1-3H3,(H,32,34)(H,35,36)/t28-/m0/s1
InChIKeyMBGZGGPCRBOQQG-NDEPHWFRSA-N
MW550.72 g/mol
LogP5.21
Rot. Bonds14

About (2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 513407) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is (2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID513407
Molecular FormulaC31H38N2O5S
Molecular Weight550.72 g/mol
Exact Mass550.25
IUPAC Name(2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C(c2ccccc2)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C31H38N2O5S/c1-23(2)22-33(39(37,38)27-19-17-24(3)18-20-27)28(31(35)36)16-10-11-21-32-30(34)29(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,23,28-29H,10-11,16,21-22H2,1-3H3,(H,32,34)(H,35,36)/t28-/m0/s1
InChIKeyMBGZGGPCRBOQQG-NDEPHWFRSA-N
XLogP5.21
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 513407) is (2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C(c2ccccc2)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is MBGZGGPCRBOQQG-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-23(2)22-33(39(37,38)27-19-17-24(3)18-20-27)28(31(35)36)16-10-11-21-32-30(34)29(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,23,28-29H,10-11,16,21-22H2,1-3H3,(H,32,34)(H,35,36)/t28-/m0/s1.
What are the key properties of (2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 550.72 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2,2-diphenylacetyl)amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 513407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).