N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C34H43N3O6S — CID 132639495

IUPACN-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H43N3O6S/c1-6-30(34(39)35-27-13-9-10-14-27)36(22-26-12-8-7-11-25(26)3)33(38)23-37(28-17-20-31(42-4)32(21-28)43-5)44(40,41)29-18-15-24(2)16-19-29/h7-8,11-12,15-21,27,30H,6,9-10,13-14,22-23H2,1-5H3,(H,35,39)
InChIKeyAMDAKMFPMYGYSB-UHFFFAOYSA-N
MW621.80 g/mol
LogP5.38
Rot. Bonds13

About N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 132639495) has the molecular formula C34H43N3O6S and a molecular weight of 621.80 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID132639495
Molecular FormulaC34H43N3O6S
Molecular Weight621.80 g/mol
Exact Mass621.29
IUPAC NameN-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H43N3O6S/c1-6-30(34(39)35-27-13-9-10-14-27)36(22-26-12-8-7-11-25(26)3)33(38)23-37(28-17-20-31(42-4)32(21-28)43-5)44(40,41)29-18-15-24(2)16-19-29/h7-8,11-12,15-21,27,30H,6,9-10,13-14,22-23H2,1-5H3,(H,35,39)
InChIKeyAMDAKMFPMYGYSB-UHFFFAOYSA-N
XLogP5.38
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.80
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132641610
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132692957
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100531935
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132642416
N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132639496
(2S)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589895
N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132631947
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132631563
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 132636249
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100529447
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637427
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132693018

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 132639495) is N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is AMDAKMFPMYGYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O6S/c1-6-30(34(39)35-27-13-9-10-14-27)36(22-26-12-8-7-11-25(26)3)33(38)23-37(28-17-20-31(42-4)32(21-28)43-5)44(40,41)29-18-15-24(2)16-19-29/h7-8,11-12,15-21,27,30H,6,9-10,13-14,22-23H2,1-5H3,(H,35,39).
What are the key properties of N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 621.80 g/mol, XLogP of 5.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132639495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).