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

C30H32FN3O6 — CID 100512960

IUPAC(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCOc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H32FN3O6/c1-39-28-18-24(15-16-26(28)34(37)38)40-20-29(35)33(19-22-11-5-8-14-25(22)31)27(17-21-9-3-2-4-10-21)30(36)32-23-12-6-7-13-23/h2-5,8-11,14-16,18,23,27H,6-7,12-13,17,19-20H2,1H3,(H,32,36)/t27-/m1/s1
InChIKeyWMNLBKGWUOKYEF-HHHXNRCGSA-N
MW549.60 g/mol
LogP4.82
Rot. Bonds12

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

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100512960) has the molecular formula C30H32FN3O6 and a molecular weight of 549.60 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID100512960
Molecular FormulaC30H32FN3O6
Molecular Weight549.60 g/mol
Exact Mass549.23
IUPAC Name(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCOc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H32FN3O6/c1-39-28-18-24(15-16-26(28)34(37)38)40-20-29(35)33(19-22-11-5-8-14-25(22)31)27(17-21-9-3-2-4-10-21)30(36)32-23-12-6-7-13-23/h2-5,8-11,14-16,18,23,27H,6-7,12-13,17,19-20H2,1H3,(H,32,36)/t27-/m1/s1
InChIKeyWMNLBKGWUOKYEF-HHHXNRCGSA-N
XLogP4.82
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.82
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-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100611202
(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
(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
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132628617
2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252441
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100550118

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide (CID 100512960) is (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide is COc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is WMNLBKGWUOKYEF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32FN3O6/c1-39-28-18-24(15-16-26(28)34(37)38)40-20-29(35)33(19-22-11-5-8-14-25(22)31)27(17-21-9-3-2-4-10-21)30(36)32-23-12-6-7-13-23/h2-5,8-11,14-16,18,23,27H,6-7,12-13,17,19-20H2,1H3,(H,32,36)/t27-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 549.60 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100512960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).