(2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide

C24H32N2O2S — CID 100655725

IUPAC(2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C24H32N2O2S/c1-17(2)25-24(28)20(5)26(14-21-11-8-9-18(3)13-21)23(27)16-29-15-22-12-7-6-10-19(22)4/h6-13,17,20H,14-16H2,1-5H3,(H,25,28)/t20-/m1/s1
InChIKeyKRQDCIHYCNUGEE-HXUWFJFHSA-N
MW412.60 g/mol
LogP4.48
Rot. Bonds9

About (2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100655725) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100655725
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name(2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C24H32N2O2S/c1-17(2)25-24(28)20(5)26(14-21-11-8-9-18(3)13-21)23(27)16-29-15-22-12-7-6-10-19(22)4/h6-13,17,20H,14-16H2,1-5H3,(H,25,28)/t20-/m1/s1
InChIKeyKRQDCIHYCNUGEE-HXUWFJFHSA-N
XLogP4.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100647089
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634319
N-ethyl-2-[(2-methylphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132661000
2-[(2,6-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 132676971
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100705325
N-butan-2-yl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132714282
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100532977
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133227452
(2R)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100660125
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100584339
(2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100638974
2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132714243

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide (CID 100655725) is (2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)CSCc2ccccc2C)[C@H](C)C(=O)NC(C)C)c1.
What is the InChIKey of (2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is KRQDCIHYCNUGEE-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-17(2)25-24(28)20(5)26(14-21-11-8-9-18(3)13-21)23(27)16-29-15-22-12-7-6-10-19(22)4/h6-13,17,20H,14-16H2,1-5H3,(H,25,28)/t20-/m1/s1.
What are the key properties of (2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 412.60 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100655725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).