N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide

C30H37N3O5S — CID 132627228

IUPACN-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H37N3O5S/c1-22(30(35)31-26-11-5-4-6-12-26)33(20-23-13-16-27(38-3)17-14-23)29(34)21-32(2)39(36,37)28-18-15-24-9-7-8-10-25(24)19-28/h7-10,13-19,22,26H,4-6,11-12,20-21H2,1-3H3,(H,31,35)
InChIKeyCYJBJVDPWGXQHW-UHFFFAOYSA-N
MW551.71 g/mol
LogP4.34
Rot. Bonds10

About N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide

N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide (PubChem CID 132627228) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
PubChem CID132627228
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC NameN-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H37N3O5S/c1-22(30(35)31-26-11-5-4-6-12-26)33(20-23-13-16-27(38-3)17-14-23)29(34)21-32(2)39(36,37)28-18-15-24-9-7-8-10-25(24)19-28/h7-10,13-19,22,26H,4-6,11-12,20-21H2,1-3H3,(H,31,35)
InChIKeyCYJBJVDPWGXQHW-UHFFFAOYSA-N
XLogP4.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
CID 100500563
(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide
CID 100528696
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide
CID 100593191
N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
CID 132732568
(2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125073715
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 100621255
(2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605271
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100514155
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133249123
N-cyclopentyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132617520
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125061011
2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-methylpropanamide
CID 132675367

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide (CID 132627228) is N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide is COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?
The InChIKey is CYJBJVDPWGXQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-22(30(35)31-26-11-5-4-6-12-26)33(20-23-13-16-27(38-3)17-14-23)29(34)21-32(2)39(36,37)28-18-15-24-9-7-8-10-25(24)19-28/h7-10,13-19,22,26H,4-6,11-12,20-21H2,1-3H3,(H,31,35).
What are the key properties of N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?
N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide has a molecular weight of 551.71 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 132627228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).