N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C34H43N3O5S — CID 132636673

IUPACN-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)C(CC)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H43N3O5S/c1-4-32(34(39)35-28-13-9-10-14-28)36(24-23-27-11-7-6-8-12-27)33(38)25-37(29-17-15-26(3)16-18-29)43(40,41)31-21-19-30(20-22-31)42-5-2/h6-8,11-12,15-22,28,32H,4-5,9-10,13-14,23-25H2,1-3H3,(H,35,39)
InChIKeyBXBLPINYPYXQIR-UHFFFAOYSA-N
MW605.80 g/mol
LogP5.50
Rot. Bonds14

About N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132636673) has the molecular formula C34H43N3O5S and a molecular weight of 605.80 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132636673
Molecular FormulaC34H43N3O5S
Molecular Weight605.80 g/mol
Exact Mass605.29
IUPAC NameN-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)C(CC)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H43N3O5S/c1-4-32(34(39)35-28-13-9-10-14-28)36(24-23-27-11-7-6-8-12-27)33(38)25-37(29-17-15-26(3)16-18-29)43(40,41)31-21-19-30(20-22-31)42-5-2/h6-8,11-12,15-22,28,32H,4-5,9-10,13-14,23-25H2,1-3H3,(H,35,39)
InChIKeyBXBLPINYPYXQIR-UHFFFAOYSA-N
XLogP5.50
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132636665
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605765
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132745436
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132631576
(2R)-N-cyclohexyl-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100604811
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132637707
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100545621
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087804
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125058285
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100523005
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132637226
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132685721

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132636673) is N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)C(CC)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is BXBLPINYPYXQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5S/c1-4-32(34(39)35-28-13-9-10-14-28)36(24-23-27-11-7-6-8-12-27)33(38)25-37(29-17-15-26(3)16-18-29)43(40,41)31-21-19-30(20-22-31)42-5-2/h6-8,11-12,15-22,28,32H,4-5,9-10,13-14,23-25H2,1-3H3,(H,35,39).
What are the key properties of N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 605.80 g/mol, XLogP of 5.50, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132636673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).