(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

C34H43N3O6S — CID 100602409

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O6S/c1-4-30(34(39)35-27-16-10-6-11-17-27)36(23-22-26-14-8-5-9-15-26)33(38)25-37(44(40,41)29-18-12-7-13-19-29)28-20-21-31(42-2)32(24-28)43-3/h5,7-9,12-15,18-21,24,27,30H,4,6,10-11,16-17,22-23,25H2,1-3H3,(H,35,39)/t30-/m0/s1
InChIKeyOQQAOISECMIMOU-PMERELPUSA-N
MW621.80 g/mol
LogP5.20
Rot. Bonds14

About (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (PubChem CID 100602409) has the molecular formula C34H43N3O6S and a molecular weight of 621.80 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
PubChem CID100602409
Molecular FormulaC34H43N3O6S
Molecular Weight621.80 g/mol
Exact Mass621.29
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O6S/c1-4-30(34(39)35-27-16-10-6-11-17-27)36(23-22-26-14-8-5-9-15-26)33(38)25-37(44(40,41)29-18-12-7-13-19-29)28-20-21-31(42-2)32(24-28)43-3/h5,7-9,12-15,18-21,24,27,30H,4,6,10-11,16-17,22-23,25H2,1-3H3,(H,35,39)/t30-/m0/s1
InChIKeyOQQAOISECMIMOU-PMERELPUSA-N
XLogP5.20
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.80
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132631576
(2R)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605819
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602095
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602508
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602083
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605971
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132640076
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132637707
(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519441
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 125095940
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605169
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125061860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (CID 100602409) is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The InChIKey is OQQAOISECMIMOU-PMERELPUSA-N. The full InChI is InChI=1S/C34H43N3O6S/c1-4-30(34(39)35-27-16-10-6-11-17-27)36(23-22-26-14-8-5-9-15-26)33(38)25-37(44(40,41)29-18-12-7-13-19-29)28-20-21-31(42-2)32(24-28)43-3/h5,7-9,12-15,18-21,24,27,30H,4,6,10-11,16-17,22-23,25H2,1-3H3,(H,35,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide has a molecular weight of 621.80 g/mol, XLogP of 5.20, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100602409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).