(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C24H31BrN2O2S — CID 100524956

IUPAC(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C24H31BrN2O2S/c1-5-18(3)26-24(29)19(4)27(14-21-9-7-6-8-17(21)2)23(28)16-30-15-20-10-12-22(25)13-11-20/h6-13,18-19H,5,14-16H2,1-4H3,(H,26,29)/t18-,19-/m1/s1
InChIKeySXRZAFNJPAVBAX-RTBURBONSA-N
MW491.50 g/mol
LogP5.32
Rot. Bonds10

About (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100524956) has the molecular formula C24H31BrN2O2S and a molecular weight of 491.50 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID100524956
Molecular FormulaC24H31BrN2O2S
Molecular Weight491.50 g/mol
Exact Mass490.13
IUPAC Name(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C24H31BrN2O2S/c1-5-18(3)26-24(29)19(4)27(14-21-9-7-6-8-17(21)2)23(28)16-30-15-20-10-12-22(25)13-11-20/h6-13,18-19H,5,14-16H2,1-4H3,(H,26,29)/t18-,19-/m1/s1
InChIKeySXRZAFNJPAVBAX-RTBURBONSA-N
XLogP5.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100655333
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100524553
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100533462
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132728798
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100524504
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132669790
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100610445
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100567595
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132711545
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100532383
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670350
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100550490

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100524956) is (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is SXRZAFNJPAVBAX-RTBURBONSA-N. The full InChI is InChI=1S/C24H31BrN2O2S/c1-5-18(3)26-24(29)19(4)27(14-21-9-7-6-8-17(21)2)23(28)16-30-15-20-10-12-22(25)13-11-20/h6-13,18-19H,5,14-16H2,1-4H3,(H,26,29)/t18-,19-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 491.50 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100524956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).