N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide

C29H33Cl2N3O4S — CID 132633899

IUPACN-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C29H33Cl2N3O4S/c1-3-26(29(36)32-23-11-5-6-12-23)33(18-21-15-16-22(30)17-25(21)31)28(35)19-34(39(2,37)38)27-14-8-10-20-9-4-7-13-24(20)27/h4,7-10,13-17,23,26H,3,5-6,11-12,18-19H2,1-2H3,(H,32,36)
InChIKeyWZLAVUNJJXRETL-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.78
Rot. Bonds10

About N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide

N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide (PubChem CID 132633899) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
PubChem CID132633899
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC NameN-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C29H33Cl2N3O4S/c1-3-26(29(36)32-23-11-5-6-12-23)33(18-21-15-16-22(30)17-25(21)31)28(35)19-34(39(2,37)38)27-14-8-10-20-9-4-7-13-24(20)27/h4,7-10,13-17,23,26H,3,5-6,11-12,18-19H2,1-2H3,(H,32,36)
InChIKeyWZLAVUNJJXRETL-UHFFFAOYSA-N
XLogP5.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexylbutanamide
CID 100551974
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 125086988
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100572154
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132630005
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132633482
(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100572010
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100571823
2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177040
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125055280
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132628370
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132646371
(2R)-N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125084506

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide (CID 132633899) is N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide?
The InChIKey is WZLAVUNJJXRETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-3-26(29(36)32-23-11-5-6-12-23)33(18-21-15-16-22(30)17-25(21)31)28(35)19-34(39(2,37)38)27-14-8-10-20-9-4-7-13-24(20)27/h4,7-10,13-17,23,26H,3,5-6,11-12,18-19H2,1-2H3,(H,32,36).
What are the key properties of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide?
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide has a molecular weight of 590.57 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide is sourced from PubChem (CID 132633899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).