3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide

C30H39N3O4 — CID 91255942

IUPAC3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
SMILESCCCC(C(N)=O)C(CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C30H39N3O4/c1-2-9-25(28(31)34)26(19-21-15-16-21)29(35)32-27-14-6-7-17-33(30(27)36)20-22-10-8-13-24(18-22)37-23-11-4-3-5-12-23/h3-5,8,10-13,18,21,25-27H,2,6-7,9,14-17,19-20H2,1H3,(H2,31,34)(H,32,35)/t25?,26?,27-/m0/s1
InChIKeyXXZYPIOGLIRGJI-RCSZBHJWSA-N
MW505.66 g/mol
LogP4.79
Rot. Bonds12

About 3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide

3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide (PubChem CID 91255942) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
PubChem CID91255942
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
SMILESCCCC(C(N)=O)C(CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C30H39N3O4/c1-2-9-25(28(31)34)26(19-21-15-16-21)29(35)32-27-14-6-7-17-33(30(27)36)20-22-10-8-13-24(18-22)37-23-11-4-3-5-12-23/h3-5,8,10-13,18,21,25-27H,2,6-7,9,14-17,19-20H2,1H3,(H2,31,34)(H,32,35)/t25?,26?,27-/m0/s1
InChIKeyXXZYPIOGLIRGJI-RCSZBHJWSA-N
XLogP4.79
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69061117
(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-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69062319
3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 91491146
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
(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 135550509
(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[(3S)-1-[(3-naphthalen-2-ylphenyl)methyl]-2-oxoazepan-3-yl]butanediamide
CID 69059192
(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-propylbutanediamide
CID 69062273
(2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 67550032
3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide
CID 91456785
(2S,3R)-N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 69062332

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
The IUPAC name of 3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide (CID 91255942) is 3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide.
What is the SMILES notation for 3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
The canonical SMILES for 3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide is CCCC(C(N)=O)C(CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of 3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
The InChIKey is XXZYPIOGLIRGJI-RCSZBHJWSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-2-9-25(28(31)34)26(19-21-15-16-21)29(35)32-27-14-6-7-17-33(30(27)36)20-22-10-8-13-24(18-22)37-23-11-4-3-5-12-23/h3-5,8,10-13,18,21,25-27H,2,6-7,9,14-17,19-20H2,1H3,(H2,31,34)(H,32,35)/t25?,26?,27-/m0/s1.
What are the key properties of 3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide has a molecular weight of 505.66 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide is sourced from PubChem (CID 91255942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).