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

C24H31FN2O2S — CID 100567595

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C24H31FN2O2S/c1-5-18(3)26-24(29)19(4)27(14-20-10-12-22(25)13-11-20)23(28)16-30-15-21-9-7-6-8-17(21)2/h6-13,18-19H,5,14-16H2,1-4H3,(H,26,29)/t18-,19+/m0/s1
InChIKeyXGOQRALRQBAFRK-RBUKOAKNSA-N
MW430.59 g/mol
LogP4.70
Rot. Bonds10

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

(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 100567595) has the molecular formula C24H31FN2O2S and a molecular weight of 430.59 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID100567595
Molecular FormulaC24H31FN2O2S
Molecular Weight430.59 g/mol
Exact Mass430.21
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C24H31FN2O2S/c1-5-18(3)26-24(29)19(4)27(14-20-10-12-22(25)13-11-20)23(28)16-30-15-21-9-7-6-8-17(21)2/h6-13,18-19H,5,14-16H2,1-4H3,(H,26,29)/t18-,19+/m0/s1
InChIKeyXGOQRALRQBAFRK-RBUKOAKNSA-N
XLogP4.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132711545
N-butan-2-yl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132711543
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100584339
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100565034
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100556593
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100715486
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132725456
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100524956
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100683880
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575362
N-butyl-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715270
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708925

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (CID 100567595) is (2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is XGOQRALRQBAFRK-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H31FN2O2S/c1-5-18(3)26-24(29)19(4)27(14-20-10-12-22(25)13-11-20)23(28)16-30-15-21-9-7-6-8-17(21)2/h6-13,18-19H,5,14-16H2,1-4H3,(H,26,29)/t18-,19+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 430.59 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 100567595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).