N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

C29H32F2N2O2S — CID 133234107

IUPACN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C29H32F2N2O2S/c1-3-21(2)32-29(35)27(17-22-9-5-4-6-10-22)33(18-24-11-7-8-12-26(24)31)28(34)20-36-19-23-13-15-25(30)16-14-23/h4-16,21,27H,3,17-20H2,1-2H3,(H,32,35)
InChIKeyOKYIHPPNUCWSBS-UHFFFAOYSA-N
MW510.65 g/mol
LogP5.75
Rot. Bonds12

About N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 133234107) has the molecular formula C29H32F2N2O2S and a molecular weight of 510.65 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
PubChem CID133234107
Molecular FormulaC29H32F2N2O2S
Molecular Weight510.65 g/mol
Exact Mass510.22
IUPAC NameN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C29H32F2N2O2S/c1-3-21(2)32-29(35)27(17-22-9-5-4-6-10-22)33(18-24-11-7-8-12-26(24)31)28(34)20-36-19-23-13-15-25(30)16-14-23/h4-16,21,27H,3,17-20H2,1-2H3,(H,32,35)
InChIKeyOKYIHPPNUCWSBS-UHFFFAOYSA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100511153
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234149
2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172483
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708925
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708945
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226746
N-butan-2-yl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133233836
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133234183
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262359
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100715486
(2S)-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516558
(2S)-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100511856

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 133234107) is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(F)cc1.
What is the InChIKey of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is OKYIHPPNUCWSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O2S/c1-3-21(2)32-29(35)27(17-22-9-5-4-6-10-22)33(18-24-11-7-8-12-26(24)31)28(34)20-36-19-23-13-15-25(30)16-14-23/h4-16,21,27H,3,17-20H2,1-2H3,(H,32,35).
What are the key properties of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 510.65 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133234107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).