N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide

C27H35N3O3 — CID 58631033

IUPACN-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCOc1ccc(CC(=O)N[C@H]2CCN(CCC(NC(=O)C3CCC3)c3ccccc3)C2)cc1
InChIInChI=1S/C27H35N3O3/c1-33-24-12-10-20(11-13-24)18-26(31)28-23-14-16-30(19-23)17-15-25(21-6-3-2-4-7-21)29-27(32)22-8-5-9-22/h2-4,6-7,10-13,22-23,25H,5,8-9,14-19H2,1H3,(H,28,31)(H,29,32)/t23-,25?/m0/s1
InChIKeyWGGGWIUNEQYNPP-LFQPHHBNSA-N
MW449.60 g/mol
LogP3.48
Rot. Bonds10

About N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide

N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide (PubChem CID 58631033) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
PubChem CID58631033
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCOc1ccc(CC(=O)N[C@H]2CCN(CCC(NC(=O)C3CCC3)c3ccccc3)C2)cc1
InChIInChI=1S/C27H35N3O3/c1-33-24-12-10-20(11-13-24)18-26(31)28-23-14-16-30(19-23)17-15-25(21-6-3-2-4-7-21)29-27(32)22-8-5-9-22/h2-4,6-7,10-13,22-23,25H,5,8-9,14-19H2,1H3,(H,28,31)(H,29,32)/t23-,25?/m0/s1
InChIKeyWGGGWIUNEQYNPP-LFQPHHBNSA-N
XLogP3.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-phenyl-3-[4-(2-phenylpropanoylamino)piperidin-1-yl]propyl]cyclobutanecarboxamide
CID 23570398
4,4-difluoro-N-[(1S)-1-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]propyl]cyclohexane-1-carboxamide
CID 25205931
N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane
CID 158873935
1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 51361840
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-(3-methoxyphenyl)acetamide
CID 25205437
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 10209551
N-[cyclopentyl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 2964253
2-(4-methoxyphenyl)-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 108549864
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 25205927
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide
CID 10142994
2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119897115
N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride
CID 159548805

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide (CID 58631033) is N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide is COc1ccc(CC(=O)N[C@H]2CCN(CCC(NC(=O)C3CCC3)c3ccccc3)C2)cc1.
What is the InChIKey of N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The InChIKey is WGGGWIUNEQYNPP-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-33-24-12-10-20(11-13-24)18-26(31)28-23-14-16-30(19-23)17-15-25(21-6-3-2-4-7-21)29-27(32)22-8-5-9-22/h2-4,6-7,10-13,22-23,25H,5,8-9,14-19H2,1H3,(H,28,31)(H,29,32)/t23-,25?/m0/s1.
What are the key properties of N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide?
N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide is sourced from PubChem (CID 58631033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).