tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate

C18H33N5O5 — CID 48944041

IUPACtert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate
SMILESCNC(=O)NC(=O)CCN1CCCC(C(=O)NCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33N5O5/c1-18(2,3)28-17(27)21-9-8-20-15(25)13-6-5-10-23(12-13)11-7-14(24)22-16(26)19-4/h13H,5-12H2,1-4H3,(H,20,25)(H,21,27)(H2,19,22,24,26)
InChIKeyDSIVUUNZPRTWFD-UHFFFAOYSA-N
MW399.49 g/mol
LogP0.19
Rot. Bonds7

About tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate (PubChem CID 48944041) has the molecular formula C18H33N5O5 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate
PubChem CID48944041
Molecular FormulaC18H33N5O5
Molecular Weight399.49 g/mol
Exact Mass399.25
IUPAC Nametert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate
SMILESCNC(=O)NC(=O)CCN1CCCC(C(=O)NCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33N5O5/c1-18(2,3)28-17(27)21-9-8-20-15(25)13-6-5-10-23(12-13)11-7-14(24)22-16(26)19-4/h13H,5-12H2,1-4H3,(H,20,25)(H,21,27)(H2,19,22,24,26)
InChIKeyDSIVUUNZPRTWFD-UHFFFAOYSA-N
XLogP0.19
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carboxylic acid
CID 43440872
tert-butyl N-[2-[[1-[2-oxo-2-(propylamino)ethyl]piperidine-3-carbonyl]amino]ethyl]carbamate
CID 48944150
tert-butyl N-[2-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 94813303
tert-butyl N-[2-[[(3R)-1-ethylsulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 52508323
tert-butyl N-[2-[[1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]ethyl]carbamate
CID 51129025
N-(2-aminoethyl)-1-[4-(methylamino)-4-oxobutyl]piperidine-3-carboxamide
CID 63891883
(3R)-1-[3-(methylcarbamoylamino)-3-oxopropyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 94821180
tert-butyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]acetate
CID 63253049
tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate
CID 19420462
(3R)-N-[2-(tert-butylamino)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 97071734
(3S)-N-[2-(tert-butylamino)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 97071735
1-butyl-N-propylpiperidine-3-carboxamide
CID 60606926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate (CID 48944041) is tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate is CNC(=O)NC(=O)CCN1CCCC(C(=O)NCCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate?
The InChIKey is DSIVUUNZPRTWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O5/c1-18(2,3)28-17(27)21-9-8-20-15(25)13-6-5-10-23(12-13)11-7-14(24)22-16(26)19-4/h13H,5-12H2,1-4H3,(H,20,25)(H,21,27)(H2,19,22,24,26).
What are the key properties of tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 48944041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).