(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C27H37N3O4S — CID 100524187

IUPAC(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C27H37N3O4S/c1-4-24(27(32)28-23-16-9-6-10-17-23)29(19-22-14-7-5-8-15-22)26(31)20-30(35(3,33)34)25-18-12-11-13-21(25)2/h5,7-8,11-15,18,23-24H,4,6,9-10,16-17,19-20H2,1-3H3,(H,28,32)/t24-/m1/s1
InChIKeyOPNOOEHVICNNFA-XMMPIXPASA-N
MW499.68 g/mol
LogP4.02
Rot. Bonds10

About (2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100524187) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID100524187
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C27H37N3O4S/c1-4-24(27(32)28-23-16-9-6-10-17-23)29(19-22-14-7-5-8-15-22)26(31)20-30(35(3,33)34)25-18-12-11-13-21(25)2/h5,7-8,11-15,18,23-24H,4,6,9-10,16-17,19-20H2,1-3H3,(H,28,32)/t24-/m1/s1
InChIKeyOPNOOEHVICNNFA-XMMPIXPASA-N
XLogP4.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132621161
(2R)-2-[benzyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524277
N-cyclopentyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132619363
2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132622151
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132617494
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100551268
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133252566
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584436
2-[benzyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132619296
(2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524299
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100556496
N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 132625467

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 100524187) is (2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is OPNOOEHVICNNFA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-4-24(27(32)28-23-16-9-6-10-17-23)29(19-22-14-7-5-8-15-22)26(31)20-30(35(3,33)34)25-18-12-11-13-21(25)2/h5,7-8,11-15,18,23-24H,4,6,9-10,16-17,19-20H2,1-3H3,(H,28,32)/t24-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 499.68 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100524187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).