N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

C28H39N3O5S — CID 132623666

IUPACN-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(CC)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C28H39N3O5S/c1-5-22-13-7-10-17-26(22)31(37(4,34)35)20-27(32)30(19-21-12-11-16-24(18-21)36-3)25(6-2)28(33)29-23-14-8-9-15-23/h7,10-13,16-18,23,25H,5-6,8-9,14-15,19-20H2,1-4H3,(H,29,33)
InChIKeyXIXHYRZQOKYOIE-UHFFFAOYSA-N
MW529.70 g/mol
LogP3.89
Rot. Bonds12

About N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132623666) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID132623666
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC NameN-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(CC)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C28H39N3O5S/c1-5-22-13-7-10-17-26(22)31(37(4,34)35)20-27(32)30(19-21-12-11-16-24(18-21)36-3)25(6-2)28(33)29-23-14-8-9-15-23/h7,10-13,16-18,23,25H,5-6,8-9,14-15,19-20H2,1-4H3,(H,29,33)
InChIKeyXIXHYRZQOKYOIE-UHFFFAOYSA-N
XLogP3.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132628502
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590744
N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132631054
N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132623890
(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590781
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590312
N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132626196
N-cyclohexyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132625895
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132629613
(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100545195
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide
CID 132636899
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125078586

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132623666) is N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(CC)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is XIXHYRZQOKYOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-5-22-13-7-10-17-26(22)31(37(4,34)35)20-27(32)30(19-21-12-11-16-24(18-21)36-3)25(6-2)28(33)29-23-14-8-9-15-23/h7,10-13,16-18,23,25H,5-6,8-9,14-15,19-20H2,1-4H3,(H,29,33).
What are the key properties of N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 529.70 g/mol, XLogP of 3.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132623666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).