(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

C30H32F2N2O2S — CID 100513274

IUPAC(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F
InChIInChI=1S/C30H32F2N2O2S/c31-26-16-8-4-12-23(26)19-34(29(35)21-37-20-24-13-5-9-17-27(24)32)28(18-22-10-2-1-3-11-22)30(36)33-25-14-6-7-15-25/h1-5,8-13,16-17,25,28H,6-7,14-15,18-21H2,(H,33,36)/t28-/m1/s1
InChIKeyGTERKDHKLDAMTF-MUUNZHRXSA-N
MW522.66 g/mol
LogP5.90
Rot. Bonds11

About (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 100513274) has the molecular formula C30H32F2N2O2S and a molecular weight of 522.66 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
PubChem CID100513274
Molecular FormulaC30H32F2N2O2S
Molecular Weight522.66 g/mol
Exact Mass522.22
IUPAC Name(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F
InChIInChI=1S/C30H32F2N2O2S/c31-26-16-8-4-12-23(26)19-34(29(35)21-37-20-24-13-5-9-17-27(24)32)28(18-22-10-2-1-3-11-22)30(36)33-25-14-6-7-15-25/h1-5,8-13,16-17,25,28H,6-7,14-15,18-21H2,(H,33,36)/t28-/m1/s1
InChIKeyGTERKDHKLDAMTF-MUUNZHRXSA-N
XLogP5.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100509074
(2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606628
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508335
N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247479
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251224
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133212586
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100509148
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522993
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100508994
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133254105
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100606439
(2S)-N-cyclopentyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100513743

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 100513274) is (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1F.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is GTERKDHKLDAMTF-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32F2N2O2S/c31-26-16-8-4-12-23(26)19-34(29(35)21-37-20-24-13-5-9-17-27(24)32)28(18-22-10-2-1-3-11-22)30(36)33-25-14-6-7-15-25/h1-5,8-13,16-17,25,28H,6-7,14-15,18-21H2,(H,33,36)/t28-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 522.66 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100513274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).