(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C30H36ClN3O6S — CID 100560069

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O6S/c1-6-21(2)32-30(36)22(3)33(19-23-12-14-24(31)15-13-23)29(35)20-34(41(37,38)26-10-8-7-9-11-26)25-16-17-27(39-4)28(18-25)40-5/h7-18,21-22H,6,19-20H2,1-5H3,(H,32,36)/t21-,22-/m1/s1
InChIKeyGXACLGPZMUWQLI-FGZHOGPDSA-N
MW602.15 g/mol
LogP4.88
Rot. Bonds13

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100560069) has the molecular formula C30H36ClN3O6S and a molecular weight of 602.15 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID100560069
Molecular FormulaC30H36ClN3O6S
Molecular Weight602.15 g/mol
Exact Mass601.20
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O6S/c1-6-21(2)32-30(36)22(3)33(19-23-12-14-24(31)15-13-23)29(35)20-34(41(37,38)26-10-8-7-9-11-26)25-16-17-27(39-4)28(18-25)40-5/h7-18,21-22H,6,19-20H2,1-5H3,(H,32,36)/t21-,22-/m1/s1
InChIKeyGXACLGPZMUWQLI-FGZHOGPDSA-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-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048807
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100585120
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095259
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125096338
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125096339
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100610860
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]propanamide
CID 100517172
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125086877
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125098636
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132748313
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125096390
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100617216

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100560069) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is GXACLGPZMUWQLI-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H36ClN3O6S/c1-6-21(2)32-30(36)22(3)33(19-23-12-14-24(31)15-13-23)29(35)20-34(41(37,38)26-10-8-7-9-11-26)25-16-17-27(39-4)28(18-25)40-5/h7-18,21-22H,6,19-20H2,1-5H3,(H,32,36)/t21-,22-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide 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-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100560069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).