(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C34H45N3O6S — CID 100512007

IUPAC(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H45N3O6S/c1-8-30(34(39)35-22-24(2)3)36(17-16-27-12-10-9-11-13-27)33(38)23-37(28-19-25(4)18-26(5)20-28)44(40,41)29-14-15-31(42-6)32(21-29)43-7/h9-15,18-21,24,30H,8,16-17,22-23H2,1-7H3,(H,35,39)/t30-/m1/s1
InChIKeyJCRMZYFILMKGMA-SSEXGKCCSA-N
MW623.82 g/mol
LogP5.14
Rot. Bonds15

About (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100512007) has the molecular formula C34H45N3O6S and a molecular weight of 623.82 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100512007
Molecular FormulaC34H45N3O6S
Molecular Weight623.82 g/mol
Exact Mass623.30
IUPAC Name(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H45N3O6S/c1-8-30(34(39)35-22-24(2)3)36(17-16-27-12-10-9-11-13-27)33(38)23-37(28-19-25(4)18-26(5)20-28)44(40,41)29-14-15-31(42-6)32(21-29)43-7/h9-15,18-21,24,30H,8,16-17,22-23H2,1-7H3,(H,35,39)/t30-/m1/s1
InChIKeyJCRMZYFILMKGMA-SSEXGKCCSA-N
XLogP5.14
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132694771
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132749241
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132696136
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132752141
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132745396
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132690899
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132749219
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125081883
N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132749242
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511457
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132738212
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511910

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100512007) is (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is JCRMZYFILMKGMA-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H45N3O6S/c1-8-30(34(39)35-22-24(2)3)36(17-16-27-12-10-9-11-13-27)33(38)23-37(28-19-25(4)18-26(5)20-28)44(40,41)29-14-15-31(42-6)32(21-29)43-7/h9-15,18-21,24,30H,8,16-17,22-23H2,1-7H3,(H,35,39)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 623.82 g/mol, XLogP of 5.14, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100512007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).