tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate

C22H39N3O4 — CID 55967344

IUPACtert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)CN2CCCCCCC2=O)CCCCCC1
InChIInChI=1S/C22H39N3O4/c1-21(2,3)29-20(28)24-22(13-9-5-6-10-14-22)17-23-18(26)16-25-15-11-7-4-8-12-19(25)27/h4-17H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyFDICERASWMNIDT-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate (PubChem CID 55967344) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate
PubChem CID55967344
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC Nametert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)CN2CCCCCCC2=O)CCCCCC1
InChIInChI=1S/C22H39N3O4/c1-21(2,3)29-20(28)24-22(13-9-5-6-10-14-22)17-23-18(26)16-25-15-11-7-4-8-12-19(25)27/h4-17H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyFDICERASWMNIDT-UHFFFAOYSA-N
XLogP3.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 55638839
N-[1-(hydroxymethyl)cyclohexyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 62521635
2-[1-[[[2-(2-oxoazepan-1-yl)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81165176
tert-butyl N-[1-[(prop-2-enoylamino)methyl]cyclohexyl]carbamate
CID 139520312
1-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362099
N-[(2-methylpyrrolidin-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 114761889
tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate
CID 87036408
tert-butyl N-[1-[[(2-cyclopentyloxyacetyl)amino]methyl]cycloheptyl]carbamate
CID 60545517
N-(2-hydroxyethyl)-2-(2-oxoazepan-1-yl)acetamide
CID 43388932
tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 31862789
N-[1-(aminomethyl)cyclopentyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 63889573
tert-butyl N-[1-[[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]methyl]cycloheptyl]carbamate
CID 31863595

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate (CID 55967344) is tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1(CNC(=O)CN2CCCCCCC2=O)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate?
The InChIKey is FDICERASWMNIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O4/c1-21(2,3)29-20(28)24-22(13-9-5-6-10-14-22)17-23-18(26)16-25-15-11-7-4-8-12-19(25)27/h4-17H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate has a molecular weight of 409.57 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 55967344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).