but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C43H78N4O4 — CID 143353287

IUPACbut-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=C(CCC(=C)C(C)NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)OC(C)(C)CCC)C1CCCCC1)CC(C)(C)CC.C=CCC.C=CN
InChIInChI=1S/C37H65N3O4.C4H8.C2H5N/c1-12-22-37(10,11)44-35(43)39-31(29-17-15-14-16-18-29)34(42)40-23-21-30(25(3)4)32(40)33(41)38-28(7)27(6)20-19-26(5)24-36(8,9)13-2;1-3-4-2;1-2-3/h25,28-32H,5-6,12-24H2,1-4,7-11H3,(H,38,41)(H,39,43);3H,1,4H2,2H3;2H,1,3H2/t28?,30-,31?,32?;;/m1../s1
InChIKeyFXLMSVCXZFSREK-NPJHGITBSA-N
MW715.12 g/mol
LogP10.01
Rot. Bonds17

About but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate

but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143353287) has the molecular formula C43H78N4O4 and a molecular weight of 715.12 g/mol. Its IUPAC name is but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebut-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID143353287
Molecular FormulaC43H78N4O4
Molecular Weight715.12 g/mol
Exact Mass714.60
IUPAC Namebut-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=C(CCC(=C)C(C)NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)OC(C)(C)CCC)C1CCCCC1)CC(C)(C)CC.C=CCC.C=CN
InChIInChI=1S/C37H65N3O4.C4H8.C2H5N/c1-12-22-37(10,11)44-35(43)39-31(29-17-15-14-16-18-29)34(42)40-23-21-30(25(3)4)32(40)33(41)38-28(7)27(6)20-19-26(5)24-36(8,9)13-2;1-3-4-2;1-2-3/h25,28-32H,5-6,12-24H2,1-4,7-11H3,(H,38,41)(H,39,43);3H,1,4H2,2H3;2H,1,3H2/t28?,30-,31?,32?;;/m1../s1
InChIKeyFXLMSVCXZFSREK-NPJHGITBSA-N
XLogP10.01
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.12
LogP ≤ 510.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163767067
2-methylpentan-2-yl N-[1-cyclohexyl-2-[2-(3-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl]prop-2-enyl]carbamate
CID 142268563
3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]-5-cyclopropyl-2-oxopentanoic acid
CID 163591467
tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-[(2S)-butan-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 149454634
2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid
CID 163984556
[2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
CID 143351222
(1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 163646728
2-phenoxyethyl N-[(1S)-1-cyclohexyl-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163972270
(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-tert-butylsulfonyl-3-methylbut-3-en-2-yl]carbamoylamino]-2-cyclohexylacetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 152859994
(3S)-N-(4-amino-3-methylidenepent-4-en-2-yl)-1-[3-cyclohexyl-3-(2-methylbutan-2-ylamino)prop-1-en-2-yl]-3-propylpyrrolidine-2-carboxamide
CID 143355266
2-methylbutan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[1-[2-(2-oxopropylcarbamoyl)prop-2-enylamino]ethenyl]pyrrolidin-1-yl]ethyl]carbamate
CID 143359104
[(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate
CID 154555548

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143353287) is but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate is C=C(CCC(=C)C(C)NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)OC(C)(C)CCC)C1CCCCC1)CC(C)(C)CC.C=CCC.C=CN.
What is the InChIKey of but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is FXLMSVCXZFSREK-NPJHGITBSA-N. The full InChI is InChI=1S/C37H65N3O4.C4H8.C2H5N/c1-12-22-37(10,11)44-35(43)39-31(29-17-15-14-16-18-29)34(42)40-23-21-30(25(3)4)32(40)33(41)38-28(7)27(6)20-19-26(5)24-36(8,9)13-2;1-3-4-2;1-2-3/h25,28-32H,5-6,12-24H2,1-4,7-11H3,(H,38,41)(H,39,43);3H,1,4H2,2H3;2H,1,3H2/t28?,30-,31?,32?;;/m1../s1.
What are the key properties of but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 715.12 g/mol, XLogP of 10.01, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethenamine;2-methylpentan-2-yl N-[1-cyclohexyl-2-[(3R)-2-[(8,8-dimethyl-3,6-dimethylidenedecan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143353287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).