N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C36H40ClN3O4S2 — CID 133220968

IUPACN-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C36H40ClN3O4S2/c1-5-27(3)38-36(42)34(23-28-11-7-6-8-12-28)39(24-29-13-9-10-14-33(29)37)35(41)25-40(30-17-15-26(2)16-18-30)46(43,44)32-21-19-31(45-4)20-22-32/h6-22,27,34H,5,23-25H2,1-4H3,(H,38,42)
InChIKeyHWLHJFANCQKUFS-UHFFFAOYSA-N
MW678.32 g/mol
LogP7.12
Rot. Bonds14

About N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133220968) has the molecular formula C36H40ClN3O4S2 and a molecular weight of 678.32 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133220968
Molecular FormulaC36H40ClN3O4S2
Molecular Weight678.32 g/mol
Exact Mass677.21
IUPAC NameN-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C36H40ClN3O4S2/c1-5-27(3)38-36(42)34(23-28-11-7-6-8-12-28)39(24-29-13-9-10-14-33(29)37)35(41)25-40(30-17-15-26(2)16-18-30)46(43,44)32-21-19-31(45-4)20-22-32/h6-22,27,34H,5,23-25H2,1-4H3,(H,38,42)
InChIKeyHWLHJFANCQKUFS-UHFFFAOYSA-N
XLogP7.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.32
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125094095
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125074608
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125091303
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094472
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133220879
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133220858
(2R)-2-[benzyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646106
N-butan-2-yl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259372
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125109727
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125098545
(2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125094843
(2S)-2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112797

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133220968) is N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is HWLHJFANCQKUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O4S2/c1-5-27(3)38-36(42)34(23-28-11-7-6-8-12-28)39(24-29-13-9-10-14-33(29)37)35(41)25-40(30-17-15-26(2)16-18-30)46(43,44)32-21-19-31(45-4)20-22-32/h6-22,27,34H,5,23-25H2,1-4H3,(H,38,42).
What are the key properties of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 678.32 g/mol, XLogP of 7.12, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133220968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).