(2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C28H39N3O5S — CID 100513745

IUPAC(2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H39N3O5S/c1-20-10-9-11-21(2)27(20)31(37(5,34)35)19-26(32)30(18-23-14-16-25(36-4)17-15-23)22(3)28(33)29-24-12-7-6-8-13-24/h9-11,14-17,22,24H,6-8,12-13,18-19H2,1-5H3,(H,29,33)/t22-/m0/s1
InChIKeySTQPNJVLXABUDQ-QFIPXVFZSA-N
MW529.70 g/mol
LogP3.94
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

(2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100513745) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID100513745
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H39N3O5S/c1-20-10-9-11-21(2)27(20)31(37(5,34)35)19-26(32)30(18-23-14-16-25(36-4)17-15-23)22(3)28(33)29-24-12-7-6-8-13-24/h9-11,14-17,22,24H,6-8,12-13,18-19H2,1-5H3,(H,29,33)/t22-/m0/s1
InChIKeySTQPNJVLXABUDQ-QFIPXVFZSA-N
XLogP3.94
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide with MolForge

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100513525
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132619617
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619632
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513493
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132632085
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125056162
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061403
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081728
2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261717
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132624637
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513470
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132624625

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 100513745) is (2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is STQPNJVLXABUDQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-20-10-9-11-21(2)27(20)31(37(5,34)35)19-26(32)30(18-23-14-16-25(36-4)17-15-23)22(3)28(33)29-24-12-7-6-8-13-24/h9-11,14-17,22,24H,6-8,12-13,18-19H2,1-5H3,(H,29,33)/t22-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
(2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 529.70 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100513745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).