(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide

C31H34FN3O6 — CID 100611202

IUPAC(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCOc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C31H34FN3O6/c1-40-29-19-25(16-17-27(29)35(38)39)41-21-30(36)34(20-23-12-8-9-15-26(23)32)28(18-22-10-4-2-5-11-22)31(37)33-24-13-6-3-7-14-24/h2,4-5,8-12,15-17,19,24,28H,3,6-7,13-14,18,20-21H2,1H3,(H,33,37)/t28-/m1/s1
InChIKeyVWQWMNNVHYSXEG-MUUNZHRXSA-N
MW563.63 g/mol
LogP5.21
Rot. Bonds12

About (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100611202) has the molecular formula C31H34FN3O6 and a molecular weight of 563.63 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID100611202
Molecular FormulaC31H34FN3O6
Molecular Weight563.63 g/mol
Exact Mass563.24
IUPAC Name(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCOc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C31H34FN3O6/c1-40-29-19-25(16-17-27(29)35(38)39)41-21-30(36)34(20-23-12-8-9-15-26(23)32)28(18-22-10-4-2-5-11-22)31(37)33-24-13-6-3-7-14-24/h2,4-5,8-12,15-17,19,24,28H,3,6-7,13-14,18,20-21H2,1H3,(H,33,37)/t28-/m1/s1
InChIKeyVWQWMNNVHYSXEG-MUUNZHRXSA-N
XLogP5.21
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100512960
(2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100547640
(2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522687
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195398
N-cyclopentyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248738
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100672902
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100610238
2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252441
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100513384
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132619894
(2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548230
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132628617

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide (CID 100611202) is (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide is COc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is VWQWMNNVHYSXEG-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34FN3O6/c1-40-29-19-25(16-17-27(29)35(38)39)41-21-30(36)34(20-23-12-8-9-15-26(23)32)28(18-22-10-4-2-5-11-22)31(37)33-24-13-6-3-7-14-24/h2,4-5,8-12,15-17,19,24,28H,3,6-7,13-14,18,20-21H2,1H3,(H,33,37)/t28-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 563.63 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100611202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).