dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate

C31H54Cl2N4O6 — CID 143314815

IUPACdichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C=O.CCC(C)C(C)OC(=O)NC(C)C1CCCCC1.ClCCl
InChIInChI=1S/C15H23N3O4.C15H29NO2.CH2Cl2/c1-3-6-11(13(20)15(22)16-8-4-2)17-14(21)12-7-5-9-18(12)10-19;1-5-11(2)13(4)18-15(17)16-12(3)14-9-7-6-8-10-14;2-1-3/h4,10-12H,2-3,5-9H2,1H3,(H,16,22)(H,17,21);11-14H,5-10H2,1-4H3,(H,16,17);1H2
InChIKeyDJJNENZTUUVXIS-UHFFFAOYSA-N
MW649.70 g/mol
LogP5.30
Rot. Bonds14

About dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate

dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate (PubChem CID 143314815) has the molecular formula C31H54Cl2N4O6 and a molecular weight of 649.70 g/mol. Its IUPAC name is dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate.

Molecular Properties

Compound Namedichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate
PubChem CID143314815
Molecular FormulaC31H54Cl2N4O6
Molecular Weight649.70 g/mol
Exact Mass648.34
IUPAC Namedichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C=O.CCC(C)C(C)OC(=O)NC(C)C1CCCCC1.ClCCl
InChIInChI=1S/C15H23N3O4.C15H29NO2.CH2Cl2/c1-3-6-11(13(20)15(22)16-8-4-2)17-14(21)12-7-5-9-18(12)10-19;1-5-11(2)13(4)18-15(17)16-12(3)14-9-7-6-8-10-14;2-1-3/h4,10-12H,2-3,5-9H2,1H3,(H,16,22)(H,17,21);11-14H,5-10H2,1-4H3,(H,16,17);1H2
InChIKeyDJJNENZTUUVXIS-UHFFFAOYSA-N
XLogP5.30
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 143357934
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane
CID 159750283
butane;N,N-dimethyl-3-phenylpropanamide;ethane;1-formyl-N-[1-[[2-(methylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;propyl N-(1-cycloheptylethyl)carbamate
CID 143351597
propane;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) N-[1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 162024913
4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 23520995
cyclopropylmethyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21016676
1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide
CID 143354227
1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 89061281
(2S)-3-[(2S)-2-(butan-2-ylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58909104
tert-butyl N-[(1S)-1-cyclohexyl-2-[3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 58604929
tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 58908502
1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
CID 143360169

Frequently Asked Questions

What is the IUPAC name of dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate?
The IUPAC name of dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate (CID 143314815) is dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate.
What is the SMILES notation for dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate?
The canonical SMILES for dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C=O.CCC(C)C(C)OC(=O)NC(C)C1CCCCC1.ClCCl.
What is the InChIKey of dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate?
The InChIKey is DJJNENZTUUVXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4.C15H29NO2.CH2Cl2/c1-3-6-11(13(20)15(22)16-8-4-2)17-14(21)12-7-5-9-18(12)10-19;1-5-11(2)13(4)18-15(17)16-12(3)14-9-7-6-8-10-14;2-1-3/h4,10-12H,2-3,5-9H2,1H3,(H,16,22)(H,17,21);11-14H,5-10H2,1-4H3,(H,16,17);1H2.
What are the key properties of dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate?
dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate has a molecular weight of 649.70 g/mol, XLogP of 5.30, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-formylpyrrolidine-2-carboxamide;3-methylpentan-2-yl N-(1-cyclohexylethyl)carbamate is sourced from PubChem (CID 143314815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).