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

C31H39N3O4S2 — CID 100544697

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H39N3O4S2/c1-7-24(4)32-31(36)25(5)33(20-26-12-8-22(2)9-13-26)30(35)21-34(27-14-10-23(3)11-15-27)40(37,38)29-18-16-28(39-6)17-19-29/h8-19,24-25H,7,20-21H2,1-6H3,(H,32,36)/t24-,25+/m0/s1
InChIKeyKOBTXERWWRQZMZ-LOSJGSFVSA-N
MW581.80 g/mol
LogP5.55
Rot. Bonds12

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

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 100544697) has the molecular formula C31H39N3O4S2 and a molecular weight of 581.80 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID100544697
Molecular FormulaC31H39N3O4S2
Molecular Weight581.80 g/mol
Exact Mass581.24
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H39N3O4S2/c1-7-24(4)32-31(36)25(5)33(20-26-12-8-22(2)9-13-26)30(35)21-34(27-14-10-23(3)11-15-27)40(37,38)29-18-16-28(39-6)17-19-29/h8-19,24-25H,7,20-21H2,1-6H3,(H,32,36)/t24-,25+/m0/s1
InChIKeyKOBTXERWWRQZMZ-LOSJGSFVSA-N
XLogP5.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125095054
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100615053
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125100017
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100711788
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743378
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125102242
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132753229
(2S)-2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068549
(2R)-2-[benzyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646106
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125091303
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100544752
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125093030

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 100544697) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is KOBTXERWWRQZMZ-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H39N3O4S2/c1-7-24(4)32-31(36)25(5)33(20-26-12-8-22(2)9-13-26)30(35)21-34(27-14-10-23(3)11-15-27)40(37,38)29-18-16-28(39-6)17-19-29/h8-19,24-25H,7,20-21H2,1-6H3,(H,32,36)/t24-,25+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 581.80 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100544697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).