(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C30H32BrClN2O2 — CID 100632573

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C30H32BrClN2O2/c31-25-13-7-12-24(17-25)21-34(29(35)20-23-11-8-14-26(32)18-23)28(19-22-9-3-1-4-10-22)30(36)33-27-15-5-2-6-16-27/h1,3-4,7-14,17-18,27-28H,2,5-6,15-16,19-21H2,(H,33,36)/t28-/m0/s1
InChIKeyPSLVVMBIYXSBTB-NDEPHWFRSA-N
MW567.96 g/mol
LogP6.73
Rot. Bonds9

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

(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100632573) has the molecular formula C30H32BrClN2O2 and a molecular weight of 567.96 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100632573
Molecular FormulaC30H32BrClN2O2
Molecular Weight567.96 g/mol
Exact Mass566.13
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C30H32BrClN2O2/c31-25-13-7-12-24(17-25)21-34(29(35)20-23-11-8-14-26(32)18-23)28(19-22-9-3-1-4-10-22)30(36)33-27-15-5-2-6-16-27/h1,3-4,7-14,17-18,27-28H,2,5-6,15-16,19-21H2,(H,33,36)/t28-/m0/s1
InChIKeyPSLVVMBIYXSBTB-NDEPHWFRSA-N
XLogP6.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.96
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100595238
(2R)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100576064
(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518697
2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253123
2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253125
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100656589
2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252812
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632853
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600545
2-[[2-(3-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177278
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600499
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100632573) is (2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is PSLVVMBIYXSBTB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32BrClN2O2/c31-25-13-7-12-24(17-25)21-34(29(35)20-23-11-8-14-26(32)18-23)28(19-22-9-3-1-4-10-22)30(36)33-27-15-5-2-6-16-27/h1,3-4,7-14,17-18,27-28H,2,5-6,15-16,19-21H2,(H,33,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 567.96 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100632573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).