(2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C28H39N3O4S — CID 100547594

IUPAC(2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H39N3O4S/c1-5-26(28(33)29-24-9-7-6-8-10-24)31(19-23-15-11-21(2)12-16-23)27(32)20-30(4)36(34,35)25-17-13-22(3)14-18-25/h11-18,24,26H,5-10,19-20H2,1-4H3,(H,29,33)/t26-/m1/s1
InChIKeyBREGJTHBLJNULJ-AREMUKBSSA-N
MW513.70 g/mol
LogP4.18
Rot. Bonds10

About (2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide

(2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100547594) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID100547594
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name(2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H39N3O4S/c1-5-26(28(33)29-24-9-7-6-8-10-24)31(19-23-15-11-21(2)12-16-23)27(32)20-30(4)36(34,35)25-17-13-22(3)14-18-25/h11-18,24,26H,5-10,19-20H2,1-4H3,(H,29,33)/t26-/m1/s1
InChIKeyBREGJTHBLJNULJ-AREMUKBSSA-N
XLogP4.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclohexylbutanamide
CID 132624292
(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548166
(2R)-2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclohexylbutanamide
CID 100560953
2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentylbutanamide
CID 132617493
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-cyclohexylbutanamide
CID 132627602
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide
CID 100580732
N-cyclopentyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132617520
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100543818
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132644021
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543049
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132624346
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125056671

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 100547594) is (2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is BREGJTHBLJNULJ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-5-26(28(33)29-24-9-7-6-8-10-24)31(19-23-15-11-21(2)12-16-23)27(32)20-30(4)36(34,35)25-17-13-22(3)14-18-25/h11-18,24,26H,5-10,19-20H2,1-4H3,(H,29,33)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 513.70 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100547594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).