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

C30H32ClFN2O2S — CID 100509148

IUPAC(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C30H32ClFN2O2S/c31-25-13-8-11-23(17-25)20-37-21-29(35)34(19-24-12-4-7-16-27(24)32)28(18-22-9-2-1-3-10-22)30(36)33-26-14-5-6-15-26/h1-4,7-13,16-17,26,28H,5-6,14-15,18-21H2,(H,33,36)/t28-/m0/s1
InChIKeyITXPHUIHMSMTSN-NDEPHWFRSA-N
MW539.12 g/mol
LogP6.41
Rot. Bonds11

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

(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100509148) has the molecular formula C30H32ClFN2O2S and a molecular weight of 539.12 g/mol. Its IUPAC name is (2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100509148
Molecular FormulaC30H32ClFN2O2S
Molecular Weight539.12 g/mol
Exact Mass538.19
IUPAC Name(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C30H32ClFN2O2S/c31-25-13-8-11-23(17-25)20-37-21-29(35)34(19-24-12-4-7-16-27(24)32)28(18-22-9-2-1-3-10-22)30(36)33-26-14-5-6-15-26/h1-4,7-13,16-17,26,28H,5-6,14-15,18-21H2,(H,33,36)/t28-/m0/s1
InChIKeyITXPHUIHMSMTSN-NDEPHWFRSA-N
XLogP6.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.12
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100528709
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253478
2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248188
2-[[2-(3-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177278
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100513274
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251224
(2S)-2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100595313
(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
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250941
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251184
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100509148) is (2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is ITXPHUIHMSMTSN-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32ClFN2O2S/c31-25-13-8-11-23(17-25)20-37-21-29(35)34(19-24-12-4-7-16-27(24)32)28(18-22-9-2-1-3-10-22)30(36)33-26-14-5-6-15-26/h1-4,7-13,16-17,26,28H,5-6,14-15,18-21H2,(H,33,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 539.12 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100509148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).