(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H34Br2N2O2S — CID 100633822

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C31H34Br2N2O2S/c32-26-15-11-24(12-16-26)20-35(30(36)22-38-21-25-13-17-27(33)18-14-25)29(19-23-7-3-1-4-8-23)31(37)34-28-9-5-2-6-10-28/h1,3-4,7-8,11-18,28-29H,2,5-6,9-10,19-22H2,(H,34,37)/t29-/m0/s1
InChIKeyHGWLONKLOVXJDW-LJAQVGFWSA-N
MW658.50 g/mol
LogP7.53
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100633822) has the molecular formula C31H34Br2N2O2S and a molecular weight of 658.50 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100633822
Molecular FormulaC31H34Br2N2O2S
Molecular Weight658.50 g/mol
Exact Mass656.07
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C31H34Br2N2O2S/c32-26-15-11-24(12-16-26)20-35(30(36)22-38-21-25-13-17-27(33)18-14-25)29(19-23-7-3-1-4-8-23)31(37)34-28-9-5-2-6-10-28/h1,3-4,7-8,11-18,28-29H,2,5-6,9-10,19-22H2,(H,34,37)/t29-/m0/s1
InChIKeyHGWLONKLOVXJDW-LJAQVGFWSA-N
XLogP7.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.50
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633275
2-[(4-bromophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253141
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633465
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633413
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571650
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132619785
2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248848
(2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523973
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261297
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100633822) is (2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is HGWLONKLOVXJDW-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34Br2N2O2S/c32-26-15-11-24(12-16-26)20-35(30(36)22-38-21-25-13-17-27(33)18-14-25)29(19-23-7-3-1-4-8-23)31(37)34-28-9-5-2-6-10-28/h1,3-4,7-8,11-18,28-29H,2,5-6,9-10,19-22H2,(H,34,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 658.50 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100633822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).