(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide

C29H32Cl2FN3O4S — CID 125105246

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H32Cl2FN3O4S/c1-4-20(3)33-29(37)27(5-2)34(18-24-25(30)12-9-13-26(24)31)28(36)19-35(22-10-7-6-8-11-22)40(38,39)23-16-14-21(32)15-17-23/h6-17,20,27H,4-5,18-19H2,1-3H3,(H,33,37)/t20-,27+/m1/s1
InChIKeyYMUHSRLGAFUTBH-HRFSGMKKSA-N
MW608.56 g/mol
LogP6.05
Rot. Bonds12

About (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 125105246) has the molecular formula C29H32Cl2FN3O4S and a molecular weight of 608.56 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID125105246
Molecular FormulaC29H32Cl2FN3O4S
Molecular Weight608.56 g/mol
Exact Mass607.15
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H32Cl2FN3O4S/c1-4-20(3)33-29(37)27(5-2)34(18-24-25(30)12-9-13-26(24)31)28(36)19-35(22-10-7-6-8-11-22)40(38,39)23-16-14-21(32)15-17-23/h6-17,20,27H,4-5,18-19H2,1-3H3,(H,33,37)/t20-,27+/m1/s1
InChIKeyYMUHSRLGAFUTBH-HRFSGMKKSA-N
XLogP6.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100736251
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100736517
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100689814
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100689803
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125075436
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711971
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100736484
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132752011
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 100692248
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132757994
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125097293
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100710286

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide (CID 125105246) is (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is YMUHSRLGAFUTBH-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H32Cl2FN3O4S/c1-4-20(3)33-29(37)27(5-2)34(18-24-25(30)12-9-13-26(24)31)28(36)19-35(22-10-7-6-8-11-22)40(38,39)23-16-14-21(32)15-17-23/h6-17,20,27H,4-5,18-19H2,1-3H3,(H,33,37)/t20-,27+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 608.56 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125105246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).