(2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide

C26H38N4O4S — CID 137435097

IUPAC(2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide
SMILESCCCCCCNC(=O)[C@@H](CC(C)C)NC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H38N4O4S/c1-5-6-7-8-17-27-25(31)24(18-19(2)3)29-26(32)28-21-11-13-22(14-12-21)30-35(33,34)23-15-9-20(4)10-16-23/h9-16,19,24,30H,5-8,17-18H2,1-4H3,(H,27,31)(H2,28,29,32)/t24-/m1/s1
InChIKeyKLFYCQSSXQPBOY-XMMPIXPASA-N
MW502.68 g/mol
LogP5.03
Rot. Bonds13

About (2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide

(2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide (PubChem CID 137435097) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is (2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide.

Molecular Properties

Compound Name(2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide
PubChem CID137435097
Molecular FormulaC26H38N4O4S
Molecular Weight502.68 g/mol
Exact Mass502.26
IUPAC Name(2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide
SMILESCCCCCCNC(=O)[C@@H](CC(C)C)NC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H38N4O4S/c1-5-6-7-8-17-27-25(31)24(18-19(2)3)29-26(32)28-21-11-13-22(14-12-21)30-35(33,34)23-15-9-20(4)10-16-23/h9-16,19,24,30H,5-8,17-18H2,1-4H3,(H,27,31)(H2,28,29,32)/t24-/m1/s1
InChIKeyKLFYCQSSXQPBOY-XMMPIXPASA-N
XLogP5.03
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-N-pentyl-3-phenylpropanamide
CID 137435183
(2R)-3-cyclohexyl-N-hexyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide
CID 137435061
(2R)-N-(cyclohexylmethyl)-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide
CID 137435195
N-heptyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]acetamide
CID 137435031
2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-N-octylacetamide
CID 137435186
(2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide
CID 137435044
N-heptyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 4624697
(2R)-N-hexyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 7230015
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
(2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide
CID 137435225
2-ethyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]butanamide
CID 1291155

Frequently Asked Questions

What is the IUPAC name of (2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide?
The IUPAC name of (2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide (CID 137435097) is (2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide.
What is the SMILES notation for (2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide?
The canonical SMILES for (2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide is CCCCCCNC(=O)[C@@H](CC(C)C)NC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide?
The InChIKey is KLFYCQSSXQPBOY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-5-6-7-8-17-27-25(31)24(18-19(2)3)29-26(32)28-21-11-13-22(14-12-21)30-35(33,34)23-15-9-20(4)10-16-23/h9-16,19,24,30H,5-8,17-18H2,1-4H3,(H,27,31)(H2,28,29,32)/t24-/m1/s1.
What are the key properties of (2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide?
(2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide has a molecular weight of 502.68 g/mol, XLogP of 5.03, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hexyl-4-methyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]pentanamide is sourced from PubChem (CID 137435097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).