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

C27H35N3O6 — CID 100548230

IUPAC(2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C27H35N3O6/c1-4-23(27(32)28-21-8-6-5-7-9-21)29(17-20-12-10-19(2)11-13-20)26(31)18-36-22-14-15-24(30(33)34)25(16-22)35-3/h10-16,21,23H,4-9,17-18H2,1-3H3,(H,28,32)/t23-/m1/s1
InChIKeyNEUIGRUYROYXRD-HSZRJFAPSA-N
MW497.59 g/mol
LogP4.55
Rot. Bonds11

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

(2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100548230) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID100548230
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C27H35N3O6/c1-4-23(27(32)28-21-8-6-5-7-9-21)29(17-20-12-10-19(2)11-13-20)26(31)18-36-22-14-15-24(30(33)34)25(16-22)35-3/h10-16,21,23H,4-9,17-18H2,1-3H3,(H,28,32)/t23-/m1/s1
InChIKeyNEUIGRUYROYXRD-HSZRJFAPSA-N
XLogP4.55
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.55
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

2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132619894
N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132617484
N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132675740
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132611556
N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132617235
N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132614969
(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
CID 100576299
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547444
(2S)-N-cyclohexyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100599323
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132668724
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132945108
(2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100547640

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 100548230) is (2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is NEUIGRUYROYXRD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-4-23(27(32)28-21-8-6-5-7-9-21)29(17-20-12-10-19(2)11-13-20)26(31)18-36-22-14-15-24(30(33)34)25(16-22)35-3/h10-16,21,23H,4-9,17-18H2,1-3H3,(H,28,32)/t23-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 497.59 g/mol, XLogP of 4.55, 11 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-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100548230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).