(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C30H32BrClN2O2S — CID 100623518

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C30H32BrClN2O2S/c31-24-11-7-10-23(18-24)20-34(29(35)21-37-27-16-14-25(32)15-17-27)28(19-22-8-3-1-4-9-22)30(36)33-26-12-5-2-6-13-26/h1,3-4,7-11,14-18,26,28H,2,5-6,12-13,19-21H2,(H,33,36)/t28-/m1/s1
InChIKeyWJVCGMVLIRCZRU-MUUNZHRXSA-N
MW600.02 g/mol
LogP7.28
Rot. Bonds10

About (2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100623518) has the molecular formula C30H32BrClN2O2S and a molecular weight of 600.02 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100623518
Molecular FormulaC30H32BrClN2O2S
Molecular Weight600.02 g/mol
Exact Mass598.11
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C30H32BrClN2O2S/c31-24-11-7-10-23(18-24)20-34(29(35)21-37-27-16-14-25(32)15-17-27)28(19-22-8-3-1-4-9-22)30(36)33-26-12-5-2-6-13-26/h1,3-4,7-11,14-18,26,28H,2,5-6,12-13,19-21H2,(H,33,36)/t28-/m1/s1
InChIKeyWJVCGMVLIRCZRU-MUUNZHRXSA-N
XLogP7.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.02
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523724
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177562
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581204
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264008
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257281
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100613294
2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252812
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253472
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172898
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504259
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100631965

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100623518) is (2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is WJVCGMVLIRCZRU-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32BrClN2O2S/c31-24-11-7-10-23(18-24)20-34(29(35)21-37-27-16-14-25(32)15-17-27)28(19-22-8-3-1-4-9-22)30(36)33-26-12-5-2-6-13-26/h1,3-4,7-11,14-18,26,28H,2,5-6,12-13,19-21H2,(H,33,36)/t28-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 600.02 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100623518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).