(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

C34H43N3O4S — CID 100605153

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O4S/c1-4-31(34(39)35-29-18-10-6-11-19-29)36(24-23-28-16-8-5-9-17-28)33(38)25-37(32-22-14-15-26(2)27(32)3)42(40,41)30-20-12-7-13-21-30/h5,7-9,12-17,20-22,29,31H,4,6,10-11,18-19,23-25H2,1-3H3,(H,35,39)/t31-/m1/s1
InChIKeySSRKJUIZXMQNQM-WJOKGBTCSA-N
MW589.80 g/mol
LogP5.80
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (PubChem CID 100605153) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
PubChem CID100605153
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O4S/c1-4-31(34(39)35-29-18-10-6-11-19-29)36(24-23-28-16-8-5-9-17-28)33(38)25-37(32-22-14-15-26(2)27(32)3)42(40,41)30-20-12-7-13-21-30/h5,7-9,12-17,20-22,29,31H,4,6,10-11,18-19,23-25H2,1-3H3,(H,35,39)/t31-/m1/s1
InChIKeySSRKJUIZXMQNQM-WJOKGBTCSA-N
XLogP5.80
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602596
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 125059574
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 125058985
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632713
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132637295
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100603112
(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100602962
(2R)-N-cyclohexyl-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608121
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100585431
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602095
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100604340
(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100607284

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (CID 100605153) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The InChIKey is SSRKJUIZXMQNQM-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-4-31(34(39)35-29-18-10-6-11-19-29)36(24-23-28-16-8-5-9-17-28)33(38)25-37(32-22-14-15-26(2)27(32)3)42(40,41)30-20-12-7-13-21-30/h5,7-9,12-17,20-22,29,31H,4,6,10-11,18-19,23-25H2,1-3H3,(H,35,39)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide has a molecular weight of 589.80 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100605153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).