tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

C22H38N4O5 — CID 108543215

IUPACtert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)C2CC(=O)N(C(C)(C)C)C2)CC1
InChIInChI=1S/C22H38N4O5/c1-21(2,3)26-15-16(14-18(26)28)19(29)25-11-7-10-24(12-13-25)17(27)8-9-23-20(30)31-22(4,5)6/h16H,7-15H2,1-6H3,(H,23,30)
InChIKeyXGXOLELOLIMRLG-UHFFFAOYSA-N
MW438.57 g/mol
LogP1.61
Rot. Bonds4

About tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (PubChem CID 108543215) has the molecular formula C22H38N4O5 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
PubChem CID108543215
Molecular FormulaC22H38N4O5
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Nametert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)C2CC(=O)N(C(C)(C)C)C2)CC1
InChIInChI=1S/C22H38N4O5/c1-21(2,3)26-15-16(14-18(26)28)19(29)25-11-7-10-24(12-13-25)17(27)8-9-23-20(30)31-22(4,5)6/h16H,7-15H2,1-6H3,(H,23,30)
InChIKeyXGXOLELOLIMRLG-UHFFFAOYSA-N
XLogP1.61
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108532932
1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546277
1-tert-butyl-4-(4-propanoylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 108535451
1-tert-butyl-4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535462
1-tert-butyl-4-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546241
1-tert-butyl-4-[4-(2-ethylbutanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546262
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl N-[3-oxo-3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919297
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946
tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108918958
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (CID 108543215) is tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)C2CC(=O)N(C(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The InChIKey is XGXOLELOLIMRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O5/c1-21(2,3)26-15-16(14-18(26)28)19(29)25-11-7-10-24(12-13-25)17(27)8-9-23-20(30)31-22(4,5)6/h16H,7-15H2,1-6H3,(H,23,30).
What are the key properties of tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate has a molecular weight of 438.57 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108543215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).