(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C33H40BrN3O5S — CID 125075289

IUPAC(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H40BrN3O5S/c1-24-19-28(17-18-30(24)34)37(43(3,40)41)23-32(38)36(22-26-13-10-16-29(20-26)42-2)31(21-25-11-6-4-7-12-25)33(39)35-27-14-8-5-9-15-27/h4,6-7,10-13,16-20,27,31H,5,8-9,14-15,21-23H2,1-3H3,(H,35,39)/t31-/m1/s1
InChIKeyILXJZWWQWPDKPZ-WJOKGBTCSA-N
MW670.67 g/mol
LogP5.62
Rot. Bonds12

About (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125075289) has the molecular formula C33H40BrN3O5S and a molecular weight of 670.67 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125075289
Molecular FormulaC33H40BrN3O5S
Molecular Weight670.67 g/mol
Exact Mass669.19
IUPAC Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H40BrN3O5S/c1-24-19-28(17-18-30(24)34)37(43(3,40)41)23-32(38)36(22-26-13-10-16-29(20-26)42-2)31(21-25-11-6-4-7-12-25)33(39)35-27-14-8-5-9-15-27/h4,6-7,10-13,16-20,27,31H,5,8-9,14-15,21-23H2,1-3H3,(H,35,39)/t31-/m1/s1
InChIKeyILXJZWWQWPDKPZ-WJOKGBTCSA-N
XLogP5.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100628406
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125097529
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261390
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125081744
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261408
N-cyclohexyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212752
(2S)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520307
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212639
N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261441
(2R)-N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125081720
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212469
(2S)-N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544635

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125075289) is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is ILXJZWWQWPDKPZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H40BrN3O5S/c1-24-19-28(17-18-30(24)34)37(43(3,40)41)23-32(38)36(22-26-13-10-16-29(20-26)42-2)31(21-25-11-6-4-7-12-25)33(39)35-27-14-8-5-9-15-27/h4,6-7,10-13,16-20,27,31H,5,8-9,14-15,21-23H2,1-3H3,(H,35,39)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 670.67 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125075289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).