(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide

C31H38FN3O4S2 — CID 100711788

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H38FN3O4S2/c1-6-23(4)33-31(37)29(7-2)34(20-24-10-12-25(32)13-11-24)30(36)21-35(26-14-8-22(3)9-15-26)41(38,39)28-18-16-27(40-5)17-19-28/h8-19,23,29H,6-7,20-21H2,1-5H3,(H,33,37)/t23-,29-/m1/s1
InChIKeyHHTOUHWBLUHJJG-RNWIMVQKSA-N
MW599.79 g/mol
LogP5.77
Rot. Bonds13

About (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 100711788) has the molecular formula C31H38FN3O4S2 and a molecular weight of 599.79 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID100711788
Molecular FormulaC31H38FN3O4S2
Molecular Weight599.79 g/mol
Exact Mass599.23
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H38FN3O4S2/c1-6-23(4)33-31(37)29(7-2)34(20-24-10-12-25(32)13-11-24)30(36)21-35(26-14-8-22(3)9-15-26)41(38,39)28-18-16-27(40-5)17-19-28/h8-19,23,29H,6-7,20-21H2,1-5H3,(H,33,37)/t23-,29-/m1/s1
InChIKeyHHTOUHWBLUHJJG-RNWIMVQKSA-N
XLogP5.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125089601
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132753229
(2R)-2-[benzyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646106
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125077793
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 132749379
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125106500
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125067287
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100710286
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100544697
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 100711841
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711778
N-butan-2-yl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132749709

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 100711788) is (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is HHTOUHWBLUHJJG-RNWIMVQKSA-N. The full InChI is InChI=1S/C31H38FN3O4S2/c1-6-23(4)33-31(37)29(7-2)34(20-24-10-12-25(32)13-11-24)30(36)21-35(26-14-8-22(3)9-15-26)41(38,39)28-18-16-27(40-5)17-19-28/h8-19,23,29H,6-7,20-21H2,1-5H3,(H,33,37)/t23-,29-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 599.79 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100711788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).