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

C20H22Br2N2O2S — CID 100634872

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C20H22Br2N2O2S/c1-14(20(26)23-2)24(11-16-4-3-5-18(22)10-16)19(25)13-27-12-15-6-8-17(21)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyKMQCLIGQEACDDC-AWEZNQCLSA-N
MW514.28 g/mol
LogP4.61
Rot. Bonds8

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

(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide (PubChem CID 100634872) has the molecular formula C20H22Br2N2O2S and a molecular weight of 514.28 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
PubChem CID100634872
Molecular FormulaC20H22Br2N2O2S
Molecular Weight514.28 g/mol
Exact Mass511.98
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C20H22Br2N2O2S/c1-14(20(26)23-2)24(11-16-4-3-5-18(22)10-16)19(25)13-27-12-15-6-8-17(21)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyKMQCLIGQEACDDC-AWEZNQCLSA-N
XLogP4.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.28
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132674720
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145808
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634319
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100645788
(2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560264
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612720
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 132653824
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 100561434
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725307
2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133146046
(2R)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100646016
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132763140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide (CID 100634872) is (2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
The InChIKey is KMQCLIGQEACDDC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22Br2N2O2S/c1-14(20(26)23-2)24(11-16-4-3-5-18(22)10-16)19(25)13-27-12-15-6-8-17(21)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide has a molecular weight of 514.28 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100634872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).