(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C36H37BrFN3O4S — CID 100628600

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C36H37BrFN3O4S/c37-29-14-10-13-28(23-29)25-40(34(24-27-11-4-1-5-12-27)36(43)39-31-15-6-2-7-16-31)35(42)26-41(32-17-8-3-9-18-32)46(44,45)33-21-19-30(38)20-22-33/h1,3-5,8-14,17-23,31,34H,2,6-7,15-16,24-26H2,(H,39,43)/t34-/m0/s1
InChIKeyOERLVIXRFGMOEY-UMSFTDKQSA-N
MW706.68 g/mol
LogP6.87
Rot. Bonds12

About (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100628600) has the molecular formula C36H37BrFN3O4S and a molecular weight of 706.68 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100628600
Molecular FormulaC36H37BrFN3O4S
Molecular Weight706.68 g/mol
Exact Mass705.17
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C36H37BrFN3O4S/c37-29-14-10-13-28(23-29)25-40(34(24-27-11-4-1-5-12-27)36(43)39-31-15-6-2-7-16-31)35(42)26-41(32-17-8-3-9-18-32)46(44,45)33-21-19-30(38)20-22-33/h1,3-5,8-14,17-23,31,34H,2,6-7,15-16,24-26H2,(H,39,43)/t34-/m0/s1
InChIKeyOERLVIXRFGMOEY-UMSFTDKQSA-N
XLogP6.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.68
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125080998
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087536
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100624578
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100572104
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100627416
2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252961
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100519760
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125104254
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249257
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100613985
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248865
(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100628600) is (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is OERLVIXRFGMOEY-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H37BrFN3O4S/c37-29-14-10-13-28(23-29)25-40(34(24-27-11-4-1-5-12-27)36(43)39-31-15-6-2-7-16-31)35(42)26-41(32-17-8-3-9-18-32)46(44,45)33-21-19-30(38)20-22-33/h1,3-5,8-14,17-23,31,34H,2,6-7,15-16,24-26H2,(H,39,43)/t34-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 706.68 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100628600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).