(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide

C25H30FN3O4S — CID 100554449

IUPAC(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H30FN3O4S/c1-18(25(31)27-21-8-3-2-4-9-21)28(15-20-7-5-6-10-23(20)26)24(30)17-34-16-19-11-13-22(14-12-19)29(32)33/h5-7,10-14,18,21H,2-4,8-9,15-17H2,1H3,(H,27,31)/t18-/m1/s1
InChIKeyXZEZUUFEPBWCNS-GOSISDBHSA-N
MW487.60 g/mol
LogP4.83
Rot. Bonds10

About (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide

(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 100554449) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID100554449
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Name(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H30FN3O4S/c1-18(25(31)27-21-8-3-2-4-9-21)28(15-20-7-5-6-10-23(20)26)24(30)17-34-16-19-11-13-22(14-12-19)29(32)33/h5-7,10-14,18,21H,2-4,8-9,15-17H2,1H3,(H,27,31)/t18-/m1/s1
InChIKeyXZEZUUFEPBWCNS-GOSISDBHSA-N
XLogP4.83
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132615935
(2R)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559239
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100529084
2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133198808
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132616284
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132617272
2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 133175551
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132614429
(2R)-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100507215
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198501
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132612351
2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 132621846

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide (CID 100554449) is (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is XZEZUUFEPBWCNS-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-18(25(31)27-21-8-3-2-4-9-21)28(15-20-7-5-6-10-23(20)26)24(30)17-34-16-19-11-13-22(14-12-19)29(32)33/h5-7,10-14,18,21H,2-4,8-9,15-17H2,1H3,(H,27,31)/t18-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide?
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 487.60 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 100554449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).