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

C36H60N4O6 — CID 162024913

IUPACpropane;(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
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC1C2(C)CCC(C2)C1(C)C)C1CCCCC1.CCC
InChIInChI=1S/C33H52N4O6.C3H8/c1-6-12-23(26(38)28(40)34-18-7-2)35-27(39)24-15-11-19-37(24)29(41)25(21-13-9-8-10-14-21)36-31(42)43-30-32(3,4)22-16-17-33(30,5)20-22;1-3-2/h7,21-25,30H,2,6,8-20H2,1,3-5H3,(H,34,40)(H,35,39)(H,36,42);3H2,1-2H3/t22?,23?,24-,25?,30?,33?;/m0./s1
InChIKeyYVFYFMQBJYVBAD-HWLFMEOQSA-N
MW644.90 g/mol
LogP5.44
Rot. Bonds12

About 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

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 (PubChem CID 162024913) has the molecular formula C36H60N4O6 and a molecular weight of 644.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropane;(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
PubChem CID162024913
Molecular FormulaC36H60N4O6
Molecular Weight644.90 g/mol
Exact Mass644.45
IUPAC Namepropane;(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
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC1C2(C)CCC(C2)C1(C)C)C1CCCCC1.CCC
InChIInChI=1S/C33H52N4O6.C3H8/c1-6-12-23(26(38)28(40)34-18-7-2)35-27(39)24-15-11-19-37(24)29(41)25(21-13-9-8-10-14-21)36-31(42)43-30-32(3,4)22-16-17-33(30,5)20-22;1-3-2/h7,21-25,30H,2,6,8-20H2,1,3-5H3,(H,34,40)(H,35,39)(H,36,42);3H2,1-2H3/t22?,23?,24-,25?,30?,33?;/m0./s1
InChIKeyYVFYFMQBJYVBAD-HWLFMEOQSA-N
XLogP5.44
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate
CID 58262818
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
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58263020
tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;propane
CID 160600218
N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane
CID 143105476
(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58605741
1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane
CID 162178931
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58262648
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
butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 143361107

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC1C2(C)CCC(C2)C1(C)C)C1CCCCC1.CCC.
What is the InChIKey of 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?
The InChIKey is YVFYFMQBJYVBAD-HWLFMEOQSA-N. The full InChI is InChI=1S/C33H52N4O6.C3H8/c1-6-12-23(26(38)28(40)34-18-7-2)35-27(39)24-15-11-19-37(24)29(41)25(21-13-9-8-10-14-21)36-31(42)43-30-32(3,4)22-16-17-33(30,5)20-22;1-3-2/h7,21-25,30H,2,6,8-20H2,1,3-5H3,(H,34,40)(H,35,39)(H,36,42);3H2,1-2H3/t22?,23?,24-,25?,30?,33?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 644.90 g/mol, XLogP of 5.44, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162024913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).