(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C30H36ClN3O6S — CID 100731339

IUPAC(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H36ClN3O6S/c1-6-26(30(36)32-21(2)3)33(19-22-10-8-7-9-11-22)29(35)20-34(24-14-12-23(31)13-15-24)41(37,38)25-16-17-27(39-4)28(18-25)40-5/h7-18,21,26H,6,19-20H2,1-5H3,(H,32,36)/t26-/m1/s1
InChIKeyKGINQAWHLGUJPB-AREMUKBSSA-N
MW602.15 g/mol
LogP4.88
Rot. Bonds13

About (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100731339) has the molecular formula C30H36ClN3O6S and a molecular weight of 602.15 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID100731339
Molecular FormulaC30H36ClN3O6S
Molecular Weight602.15 g/mol
Exact Mass601.20
IUPAC Name(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H36ClN3O6S/c1-6-26(30(36)32-21(2)3)33(19-22-10-8-7-9-11-22)29(35)20-34(24-14-12-23(31)13-15-24)41(37,38)25-16-17-27(39-4)28(18-25)40-5/h7-18,21,26H,6,19-20H2,1-5H3,(H,32,36)/t26-/m1/s1
InChIKeyKGINQAWHLGUJPB-AREMUKBSSA-N
XLogP4.88
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.15
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074749
(2S)-2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100730306
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256727
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide
CID 132690844
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100647048
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132640405
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125091302
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125102917
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095259
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 125110911
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132688408
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045391

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 100731339) is (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is KGINQAWHLGUJPB-AREMUKBSSA-N. The full InChI is InChI=1S/C30H36ClN3O6S/c1-6-26(30(36)32-21(2)3)33(19-22-10-8-7-9-11-22)29(35)20-34(24-14-12-23(31)13-15-24)41(37,38)25-16-17-27(39-4)28(18-25)40-5/h7-18,21,26H,6,19-20H2,1-5H3,(H,32,36)/t26-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 602.15 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100731339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).