N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide

C28H44N4O3 — CID 138403849

IUPACN-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
SMILESCCCCOC1(c2ccccc2)CN(C(=O)[C@@H](CC2CCCCC2)NC(=O)CCC2CNCN2)C1
InChIInChI=1S/C28H44N4O3/c1-2-3-16-35-28(23-12-8-5-9-13-23)19-32(20-28)27(34)25(17-22-10-6-4-7-11-22)31-26(33)15-14-24-18-29-21-30-24/h5,8-9,12-13,22,24-25,29-30H,2-4,6-7,10-11,14-21H2,1H3,(H,31,33)/t24?,25-/m1/s1
InChIKeyVNNYLALRZFHUFD-WUBHUQEYSA-N
MW484.69 g/mol
LogP3.30
Rot. Bonds12

About N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide

N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (PubChem CID 138403849) has the molecular formula C28H44N4O3 and a molecular weight of 484.69 g/mol. Its IUPAC name is N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
PubChem CID138403849
Molecular FormulaC28H44N4O3
Molecular Weight484.69 g/mol
Exact Mass484.34
IUPAC NameN-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
SMILESCCCCOC1(c2ccccc2)CN(C(=O)[C@@H](CC2CCCCC2)NC(=O)CCC2CNCN2)C1
InChIInChI=1S/C28H44N4O3/c1-2-3-16-35-28(23-12-8-5-9-13-23)19-32(20-28)27(34)25(17-22-10-6-4-7-11-22)31-26(33)15-14-24-18-29-21-30-24/h5,8-9,12-13,22,24-25,29-30H,2-4,6-7,10-11,14-21H2,1H3,(H,31,33)/t24?,25-/m1/s1
InChIKeyVNNYLALRZFHUFD-WUBHUQEYSA-N
XLogP3.30
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-((S)-1-((R)-2-(benzyloxy)-1-cyanoethylamino)-3-cyclohexyl-1-oxopropan-2-yl)morpholine-4-carboxamide
CID 10252805
N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylphenyl)methoxy]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 11059525
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1R,2S)-1-methoxy-3-methyl-1-phenylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11721482
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-phenylmethoxybutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 42637437
N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
CID 46937176
(S)-1-(2-(benzyloxy)ethyl)-1-isobutyl-3-(1-oxo-3-phenylpropan-2-yl)urea
CID 15949750
(S)-1-(2-(benzyloxy)ethyl)-1-isopropyl-3-(1-oxo-3-phenylpropan-2-yl)urea
CID 44410025
N-{(R)-1-benzyl-2-[3-butoxy-3-(4-fluoro-phenyl)azetidin-1-yl]-2-oxoethyl}-3-(4H-imidazol-2-yl)propionamide
CID 46195296
US10343992, Example 238
CID 122590479
US10343992, Example 188
CID 122590681
N-[(R)-2-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-(4-methoxybenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403852
N-[(R)-2-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-(3-fluorobenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403857

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The IUPAC name of N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (CID 138403849) is N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.
What is the SMILES notation for N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The canonical SMILES for N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is CCCCOC1(c2ccccc2)CN(C(=O)[C@@H](CC2CCCCC2)NC(=O)CCC2CNCN2)C1.
What is the InChIKey of N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The InChIKey is VNNYLALRZFHUFD-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H44N4O3/c1-2-3-16-35-28(23-12-8-5-9-13-23)19-32(20-28)27(34)25(17-22-10-6-4-7-11-22)31-26(33)15-14-24-18-29-21-30-24/h5,8-9,12-13,22,24-25,29-30H,2-4,6-7,10-11,14-21H2,1H3,(H,31,33)/t24?,25-/m1/s1.
What are the key properties of N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide has a molecular weight of 484.69 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is sourced from PubChem (CID 138403849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).