(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

C26H37N3O5S — CID 513416

IUPAC(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(C)Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H37N3O5S/c1-20(2)18-29(35(33,34)23-15-13-21(3)14-16-23)24(25(30)31)12-8-9-17-27-26(32)28(4)19-22-10-6-5-7-11-22/h5-7,10-11,13-16,20,24H,8-9,12,17-19H2,1-4H3,(H,27,32)(H,30,31)/t24-/m0/s1
InChIKeyGXVFZTDCQPAGSZ-DEOSSOPVSA-N
MW503.67 g/mol
LogP4.11
Rot. Bonds13

About (2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 513416) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID513416
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(C)Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H37N3O5S/c1-20(2)18-29(35(33,34)23-15-13-21(3)14-16-23)24(25(30)31)12-8-9-17-27-26(32)28(4)19-22-10-6-5-7-11-22/h5-7,10-11,13-16,20,24H,8-9,12,17-19H2,1-4H3,(H,27,32)(H,30,31)/t24-/m0/s1
InChIKeyGXVFZTDCQPAGSZ-DEOSSOPVSA-N
XLogP4.11
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.11
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-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 513416) is (2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(C)Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is GXVFZTDCQPAGSZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-20(2)18-29(35(33,34)23-15-13-21(3)14-16-23)24(25(30)31)12-8-9-17-27-26(32)28(4)19-22-10-6-5-7-11-22/h5-7,10-11,13-16,20,24H,8-9,12,17-19H2,1-4H3,(H,27,32)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 503.67 g/mol, XLogP of 4.11, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 513416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).