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

C35H49N3O4 — CID 23400123

IUPACN-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
SMILESCCCC(C(=O)NC1CCCC1)C(CC(C)C)C(=O)NC1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C35H49N3O4/c1-4-13-30(33(39)36-27-15-8-9-16-27)31(22-25(2)3)34(40)37-32-20-10-11-21-38(35(32)41)24-26-14-12-19-29(23-26)42-28-17-6-5-7-18-28/h5-7,12,14,17-19,23,25,27,30-32H,4,8-11,13,15-16,20-22,24H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyOZFRJXULYOPTLW-UHFFFAOYSA-N
MW575.79 g/mol
LogP6.61
Rot. Bonds13

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

N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide (PubChem CID 23400123) has the molecular formula C35H49N3O4 and a molecular weight of 575.79 g/mol. Its IUPAC name is N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide.

Molecular Properties

Compound NameN-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
PubChem CID23400123
Molecular FormulaC35H49N3O4
Molecular Weight575.79 g/mol
Exact Mass575.37
IUPAC NameN-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
SMILESCCCC(C(=O)NC1CCCC1)C(CC(C)C)C(=O)NC1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C35H49N3O4/c1-4-13-30(33(39)36-27-15-8-9-16-27)31(22-25(2)3)34(40)37-32-20-10-11-21-38(35(32)41)24-26-14-12-19-29(23-26)42-28-17-6-5-7-18-28/h5-7,12,14,17-19,23,25,27,30-32H,4,8-11,13,15-16,20-22,24H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyOZFRJXULYOPTLW-UHFFFAOYSA-N
XLogP6.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 89317569
(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69062319
3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 91255942
(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-(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)-N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 69062332
N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 90949116
3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 91491146
(2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide
CID 58754610
(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide
CID 69011862
(2R,3S)-N-[(3S)-1-[(3-anilinophenyl)methyl]-2-oxoazepan-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 67550032

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
The IUPAC name of N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide (CID 23400123) is N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide.
What is the SMILES notation for N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
The canonical SMILES for N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide is CCCC(C(=O)NC1CCCC1)C(CC(C)C)C(=O)NC1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
The InChIKey is OZFRJXULYOPTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O4/c1-4-13-30(33(39)36-27-15-8-9-16-27)31(22-25(2)3)34(40)37-32-20-10-11-21-38(35(32)41)24-26-14-12-19-29(23-26)42-28-17-6-5-7-18-28/h5-7,12,14,17-19,23,25,27,30-32H,4,8-11,13,15-16,20-22,24H2,1-3H3,(H,36,39)(H,37,40).
What are the key properties of N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide?
N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide has a molecular weight of 575.79 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide is sourced from PubChem (CID 23400123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).