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

C32H38BrN3O4S — CID 100582679

IUPAC(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H38BrN3O4S/c1-24-10-9-13-26(20-24)22-35(31(37)23-36(41(2,39)40)29-18-16-27(33)17-19-29)30(21-25-11-5-3-6-12-25)32(38)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-20,28,30H,4,7-8,14-15,21-23H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyLEZDRWFJZYNUNK-PMERELPUSA-N
MW640.64 g/mol
LogP5.61
Rot. Bonds11

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

(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100582679) has the molecular formula C32H38BrN3O4S and a molecular weight of 640.64 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100582679
Molecular FormulaC32H38BrN3O4S
Molecular Weight640.64 g/mol
Exact Mass639.18
IUPAC Name(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H38BrN3O4S/c1-24-10-9-13-26(20-24)22-35(31(37)23-36(41(2,39)40)29-18-16-27(33)17-19-29)30(21-25-11-5-3-6-12-25)32(38)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-20,28,30H,4,7-8,14-15,21-23H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyLEZDRWFJZYNUNK-PMERELPUSA-N
XLogP5.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573038
(2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100583216
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125097529
(2R)-N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125104677
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253238
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175684
(2R)-2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125074383
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251365
N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176380
(2R)-2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072095
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520897
(2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125087279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100582679) is (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is LEZDRWFJZYNUNK-PMERELPUSA-N. The full InChI is InChI=1S/C32H38BrN3O4S/c1-24-10-9-13-26(20-24)22-35(31(37)23-36(41(2,39)40)29-18-16-27(33)17-19-29)30(21-25-11-5-3-6-12-25)32(38)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-20,28,30H,4,7-8,14-15,21-23H2,1-2H3,(H,34,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 640.64 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100582679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).