acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene

C23H42N2O4 — CID 143075053

IUPACacetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene
SMILESC#C.C=C.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)OCCC1C
InChIInChI=1S/C19H36N2O4.C2H4.C2H2/c1-13(2)12-16(20-18(23)25-19(5,6)7)17(22)21-10-8-15(4)24-11-9-14(21)3;2*1-2/h13-16H,8-12H2,1-7H3,(H,20,23);1-2H2;1-2H/t14?,15-,16-;;/m0../s1
InChIKeyBEBWBVGOWVFAMU-XBIHZYTKSA-N
MW410.60 g/mol
LogP4.39
Rot. Bonds4

About acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene

acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene (PubChem CID 143075053) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene.

Molecular Properties

Compound Nameacetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene
PubChem CID143075053
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC Nameacetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene
SMILESC#C.C=C.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)OCCC1C
InChIInChI=1S/C19H36N2O4.C2H4.C2H2/c1-13(2)12-16(20-18(23)25-19(5,6)7)17(22)21-10-8-15(4)24-11-9-14(21)3;2*1-2/h13-16H,8-12H2,1-7H3,(H,20,23);1-2H2;1-2H/t14?,15-,16-;;/m0../s1
InChIKeyBEBWBVGOWVFAMU-XBIHZYTKSA-N
XLogP4.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10709372
1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 3812419
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
tert-butyl N-[(2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 86644673
tert-butyl N-[(2R)-1-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7216765
tert-butyl N-[3-methyl-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]carbamate
CID 110625600
tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
CID 57169179
tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10787008
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
tert-butyl N-(2-methyloxan-4-yl)carbamate
CID 103887643
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene?
The IUPAC name of acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene (CID 143075053) is acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene.
What is the SMILES notation for acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene?
The canonical SMILES for acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene is C#C.C=C.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)OCCC1C.
What is the InChIKey of acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene?
The InChIKey is BEBWBVGOWVFAMU-XBIHZYTKSA-N. The full InChI is InChI=1S/C19H36N2O4.C2H4.C2H2/c1-13(2)12-16(20-18(23)25-19(5,6)7)17(22)21-10-8-15(4)24-11-9-14(21)3;2*1-2/h13-16H,8-12H2,1-7H3,(H,20,23);1-2H2;1-2H/t14?,15-,16-;;/m0../s1.
What are the key properties of acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene?
acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene has a molecular weight of 410.60 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl N-[(2S)-1-[(2S)-2,6-dimethyl-1,5-oxazocan-5-yl]-4-methyl-1-oxopentan-2-yl]carbamate;ethene is sourced from PubChem (CID 143075053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).