(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide

C27H35N3O5S — CID 125056368

IUPAC(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C27H35N3O5S/c1-20(27(33)28-24-14-8-5-9-15-24)29(18-22-11-6-4-7-12-22)26(32)19-30(36(3,34)35)25-16-10-13-23(17-25)21(2)31/h4,6-7,10-13,16-17,20,24H,5,8-9,14-15,18-19H2,1-3H3,(H,28,33)/t20-/m1/s1
InChIKeyJUJIAJGLUNPJME-HXUWFJFHSA-N
MW513.66 g/mol
LogP3.52
Rot. Bonds10

About (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide

(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide (PubChem CID 125056368) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide
PubChem CID125056368
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C27H35N3O5S/c1-20(27(33)28-24-14-8-5-9-15-24)29(18-22-11-6-4-7-12-22)26(32)19-30(36(3,34)35)25-16-10-13-23(17-25)21(2)31/h4,6-7,10-13,16-17,20,24H,5,8-9,14-15,18-19H2,1-3H3,(H,28,33)/t20-/m1/s1
InChIKeyJUJIAJGLUNPJME-HXUWFJFHSA-N
XLogP3.52
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100551450
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125083017
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125049039
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100514385
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125089372
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059845
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100618190
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084081
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177744
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561392
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132984596
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125058993

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide (CID 125056368) is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide?
The InChIKey is JUJIAJGLUNPJME-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-20(27(33)28-24-14-8-5-9-15-24)29(18-22-11-6-4-7-12-22)26(32)19-30(36(3,34)35)25-16-10-13-23(17-25)21(2)31/h4,6-7,10-13,16-17,20,24H,5,8-9,14-15,18-19H2,1-3H3,(H,28,33)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide?
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide has a molecular weight of 513.66 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125056368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).