N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide

C30H43N3O4S — CID 132625467

IUPACN-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C30H43N3O4S/c1-6-27(30(35)31-25-12-8-7-9-13-25)32(20-24-18-16-23(4)17-19-24)29(34)21-33(38(5,36)37)28-15-11-10-14-26(28)22(2)3/h10-11,14-19,22,25,27H,6-9,12-13,20-21H2,1-5H3,(H,31,35)
InChIKeyLERUKFDRFMGWRF-UHFFFAOYSA-N
MW541.76 g/mol
LogP5.14
Rot. Bonds11

About N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide

N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide (PubChem CID 132625467) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
PubChem CID132625467
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC NameN-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C30H43N3O4S/c1-6-27(30(35)31-25-12-8-7-9-13-25)32(20-24-18-16-23(4)17-19-24)29(34)21-33(38(5,36)37)28-15-11-10-14-26(28)22(2)3/h10-11,14-19,22,25,27H,6-9,12-13,20-21H2,1-5H3,(H,31,35)
InChIKeyLERUKFDRFMGWRF-UHFFFAOYSA-N
XLogP5.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 100540911
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 132634969
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100546271
(2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100575091
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 100685175
(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524187
2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132621096
(2R)-2-[benzyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524277
2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132626608
N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619325
N-cyclohexyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132623226
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125053868

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide (CID 132625467) is N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide?
The InChIKey is LERUKFDRFMGWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-6-27(30(35)31-25-12-8-7-9-13-25)32(20-24-18-16-23(4)17-19-24)29(34)21-33(38(5,36)37)28-15-11-10-14-26(28)22(2)3/h10-11,14-19,22,25,27H,6-9,12-13,20-21H2,1-5H3,(H,31,35).
What are the key properties of N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide?
N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide has a molecular weight of 541.76 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132625467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).