(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C25H34N2O3S — CID 100734474

IUPAC(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C25H34N2O3S/c1-6-23(25(29)26-18(2)3)27(15-21-10-8-7-9-19(21)4)24(28)17-31-16-20-11-13-22(30-5)14-12-20/h7-14,18,23H,6,15-17H2,1-5H3,(H,26,29)/t23-/m1/s1
InChIKeyGHOZFBUGBBQAPE-HSZRJFAPSA-N
MW442.63 g/mol
LogP4.57
Rot. Bonds11

About (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100734474) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID100734474
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C25H34N2O3S/c1-6-23(25(29)26-18(2)3)27(15-21-10-8-7-9-19(21)4)24(28)17-31-16-20-11-13-22(30-5)14-12-20/h7-14,18,23H,6,15-17H2,1-5H3,(H,26,29)/t23-/m1/s1
InChIKeyGHOZFBUGBBQAPE-HSZRJFAPSA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132727478
(2R)-2-[[2-(4-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100734159
N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132714798
2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132714732
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100655333
2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132710543
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100594402
2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132661305
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100654842
(2R)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100654854
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667774
N-ethyl-2-[(4-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132673242

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 100734474) is (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is GHOZFBUGBBQAPE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-6-23(25(29)26-18(2)3)27(15-21-10-8-7-9-19(21)4)24(28)17-31-16-20-11-13-22(30-5)14-12-20/h7-14,18,23H,6,15-17H2,1-5H3,(H,26,29)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 442.63 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100734474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).