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

C31H38FN3O4S — CID 125089601

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)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(C)cc1
InChIInChI=1S/C31H38FN3O4S/c1-6-24(5)33-31(37)29(7-2)34(20-25-12-14-26(32)15-13-25)30(36)21-35(27-16-8-22(3)9-17-27)40(38,39)28-18-10-23(4)11-19-28/h8-19,24,29H,6-7,20-21H2,1-5H3,(H,33,37)/t24-,29+/m1/s1
InChIKeyKXNHQZVBVAHDLL-GIGWZHCTSA-N
MW567.73 g/mol
LogP5.36
Rot. Bonds12

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

(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 125089601) has the molecular formula C31H38FN3O4S and a molecular weight of 567.73 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID125089601
Molecular FormulaC31H38FN3O4S
Molecular Weight567.73 g/mol
Exact Mass567.26
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)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(C)cc1
InChIInChI=1S/C31H38FN3O4S/c1-6-24(5)33-31(37)29(7-2)34(20-25-12-14-26(32)15-13-25)30(36)21-35(27-16-8-22(3)9-17-27)40(38,39)28-18-10-23(4)11-19-28/h8-19,24,29H,6-7,20-21H2,1-5H3,(H,33,37)/t24-,29+/m1/s1
InChIKeyKXNHQZVBVAHDLL-GIGWZHCTSA-N
XLogP5.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 132749379
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125077793
(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-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100711788
(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
N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132749702
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100710420
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125100017

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 125089601) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)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(C)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is KXNHQZVBVAHDLL-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H38FN3O4S/c1-6-24(5)33-31(37)29(7-2)34(20-25-12-14-26(32)15-13-25)30(36)21-35(27-16-8-22(3)9-17-27)40(38,39)28-18-10-23(4)11-19-28/h8-19,24,29H,6-7,20-21H2,1-5H3,(H,33,37)/t24-,29+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 567.73 g/mol, XLogP of 5.36, 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-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125089601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).