3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide

C31H39N3O4 — CID 91491146

IUPAC3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)C(CC1CCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C31H39N3O4/c1-2-10-26(29(32)35)27(20-22-11-8-12-22)30(36)33-28-17-6-7-18-34(31(28)37)21-23-13-9-16-25(19-23)38-24-14-4-3-5-15-24/h2-5,9,13-16,19,22,26-28H,1,6-8,10-12,17-18,20-21H2,(H2,32,35)(H,33,36)/t26?,27?,28-/m0/s1
InChIKeyWHXCLWFRHHKYBV-LADMEODRSA-N
MW517.67 g/mol
LogP4.96
Rot. Bonds12

About 3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide

3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide (PubChem CID 91491146) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
PubChem CID91491146
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)C(CC1CCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C31H39N3O4/c1-2-10-26(29(32)35)27(20-22-11-8-12-22)30(36)33-28-17-6-7-18-34(31(28)37)21-23-13-9-16-25(19-23)38-24-14-4-3-5-15-24/h2-5,9,13-16,19,22,26-28H,1,6-8,10-12,17-18,20-21H2,(H2,32,35)(H,33,36)/t26?,27?,28-/m0/s1
InChIKeyWHXCLWFRHHKYBV-LADMEODRSA-N
XLogP4.96
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 69065864
(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 135550509
3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 91255942
3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide
CID 91456785
(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69061117
(2S,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 69063028
(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide
CID 69069485
(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69062319
(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide
CID 69059192
N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 23400123
(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 89317569
(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide
CID 69011862

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
The IUPAC name of 3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide (CID 91491146) is 3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide.
What is the SMILES notation for 3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
The canonical SMILES for 3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide is C=CCC(C(N)=O)C(CC1CCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of 3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
The InChIKey is WHXCLWFRHHKYBV-LADMEODRSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-2-10-26(29(32)35)27(20-22-11-8-12-22)30(36)33-28-17-6-7-18-34(31(28)37)21-23-13-9-16-25(19-23)38-24-14-4-3-5-15-24/h2-5,9,13-16,19,22,26-28H,1,6-8,10-12,17-18,20-21H2,(H2,32,35)(H,33,36)/t26?,27?,28-/m0/s1.
What are the key properties of 3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide has a molecular weight of 517.67 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 91491146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).