methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C22H38N4O4 — CID 123542318

IUPACmethyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCCCCC/C=C\C1CCC1(NCC1CCCN1C(=O)CNC(=O)OC)C(=O)NC
InChIInChI=1S/C22H38N4O4/c1-4-5-6-7-8-10-17-12-13-22(17,20(28)23-2)25-15-18-11-9-14-26(18)19(27)16-24-21(29)30-3/h8,10,17-18,25H,4-7,9,11-16H2,1-3H3,(H,23,28)(H,24,29)/b10-8-
InChIKeyNVMCMFGCQQWAED-NTMALXAHSA-N
MW422.57 g/mol
LogP1.95
Rot. Bonds11

About methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 123542318) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID123542318
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Namemethyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCCCCC/C=C\C1CCC1(NCC1CCCN1C(=O)CNC(=O)OC)C(=O)NC
InChIInChI=1S/C22H38N4O4/c1-4-5-6-7-8-10-17-12-13-22(17,20(28)23-2)25-15-18-11-9-14-26(18)19(27)16-24-21(29)30-3/h8,10,17-18,25H,4-7,9,11-16H2,1-3H3,(H,23,28)(H,24,29)/b10-8-
InChIKeyNVMCMFGCQQWAED-NTMALXAHSA-N
XLogP1.95
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[2-oxo-2-(2-propylpyrrolidin-1-yl)ethyl]carbamate
CID 144841415
methyl N-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70317930
(1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70320945
(1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70320824
N-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 119651064
1-[2-(methylaminomethyl)piperidin-1-yl]nonan-1-one
CID 65428283
2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid
CID 123432996
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345
(Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide
CID 67795636
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 20623549
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 123542318) is methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CCCCC/C=C\C1CCC1(NCC1CCCN1C(=O)CNC(=O)OC)C(=O)NC.
What is the InChIKey of methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is NVMCMFGCQQWAED-NTMALXAHSA-N. The full InChI is InChI=1S/C22H38N4O4/c1-4-5-6-7-8-10-17-12-13-22(17,20(28)23-2)25-15-18-11-9-14-26(18)19(27)16-24-21(29)30-3/h8,10,17-18,25H,4-7,9,11-16H2,1-3H3,(H,23,28)(H,24,29)/b10-8-.
What are the key properties of methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 422.57 g/mol, XLogP of 1.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123542318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).