3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide

C32H41N3O4 — CID 91456785

IUPAC3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)C(CC1CCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(OC)cc3)c2)C1=O
InChIInChI=1S/C32H41N3O4/c1-3-8-27(30(33)36)28(20-22-9-6-10-22)31(37)34-29-13-4-5-18-35(32(29)38)21-23-11-7-12-25(19-23)24-14-16-26(39-2)17-15-24/h3,7,11-12,14-17,19,22,27-29H,1,4-6,8-10,13,18,20-21H2,2H3,(H2,33,36)(H,34,37)/t27?,28?,29-/m0/s1
InChIKeyZDCZOBRPBNBEBK-PPUMFKDSSA-N
MW531.70 g/mol
LogP4.84
Rot. Bonds12

About 3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide

3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide (PubChem CID 91456785) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide
PubChem CID91456785
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC Name3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)C(CC1CCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(OC)cc3)c2)C1=O
InChIInChI=1S/C32H41N3O4/c1-3-8-27(30(33)36)28(20-22-9-6-10-22)31(37)34-29-13-4-5-18-35(32(29)38)21-23-11-7-12-25(19-23)24-14-16-26(39-2)17-15-24/h3,7,11-12,14-17,19,22,27-29H,1,4-6,8-10,13,18,20-21H2,2H3,(H2,33,36)(H,34,37)/t27?,28?,29-/m0/s1
InChIKeyZDCZOBRPBNBEBK-PPUMFKDSSA-N
XLogP4.84
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.84
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)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide
CID 69069485
3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 91491146
(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 69065864
(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide
CID 69059192
(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 135550509
(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide
CID 69062273
3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 91255942
(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69061117
(2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 69063949
(2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide
CID 69061536
(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)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69062319

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide?
The IUPAC name of 3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide (CID 91456785) is 3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide.
What is the SMILES notation for 3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide?
The canonical SMILES for 3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide is C=CCC(C(N)=O)C(CC1CCC1)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(OC)cc3)c2)C1=O.
What is the InChIKey of 3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide?
The InChIKey is ZDCZOBRPBNBEBK-PPUMFKDSSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-3-8-27(30(33)36)28(20-22-9-6-10-22)31(37)34-29-13-4-5-18-35(32(29)38)21-23-11-7-12-25(19-23)24-14-16-26(39-2)17-15-24/h3,7,11-12,14-17,19,22,27-29H,1,4-6,8-10,13,18,20-21H2,2H3,(H2,33,36)(H,34,37)/t27?,28?,29-/m0/s1.
What are the key properties of 3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide?
3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide has a molecular weight of 531.70 g/mol, XLogP of 4.84, 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)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 91456785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).