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

C30H31BrCl2N2O3 — CID 100598623

IUPAC(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C30H31BrCl2N2O3/c31-26-18-24(33)14-15-28(26)38-20-29(36)35(19-22-10-7-11-23(32)16-22)27(17-21-8-3-1-4-9-21)30(37)34-25-12-5-2-6-13-25/h1,3-4,7-11,14-16,18,25,27H,2,5-6,12-13,17,19-20H2,(H,34,37)/t27-/m0/s1
InChIKeyVTEKJVJBZRSJHZ-MHZLTWQESA-N
MW618.40 g/mol
LogP7.22
Rot. Bonds10

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

(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100598623) has the molecular formula C30H31BrCl2N2O3 and a molecular weight of 618.40 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100598623
Molecular FormulaC30H31BrCl2N2O3
Molecular Weight618.40 g/mol
Exact Mass616.09
IUPAC Name(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C30H31BrCl2N2O3/c31-26-18-24(33)14-15-28(26)38-20-29(36)35(19-22-10-7-11-23(32)16-22)27(17-21-8-3-1-4-9-21)30(37)34-25-12-5-2-6-13-25/h1,3-4,7-11,14-16,18,25,27H,2,5-6,12-13,17,19-20H2,(H,34,37)/t27-/m0/s1
InChIKeyVTEKJVJBZRSJHZ-MHZLTWQESA-N
XLogP7.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.40
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100521874
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598694
(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100581094
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604374
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504165
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598901
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600234
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507307
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598549
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177538
N-cyclopentyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261274
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100646860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100598623) is (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is VTEKJVJBZRSJHZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31BrCl2N2O3/c31-26-18-24(33)14-15-28(26)38-20-29(36)35(19-22-10-7-11-23(32)16-22)27(17-21-8-3-1-4-9-21)30(37)34-25-12-5-2-6-13-25/h1,3-4,7-11,14-16,18,25,27H,2,5-6,12-13,17,19-20H2,(H,34,37)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 618.40 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100598623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).