tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C33H52N4O7 — CID 21017384

IUPACtert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESC=CCCNC(=O)C(=O)C(CCC=C)NC(=O)C1C2CC(C)(C)OC2CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C33H52N4O7/c1-8-10-17-23(27(38)29(40)34-18-11-9-2)35-28(39)26-22-19-33(6,7)43-24(22)20-37(26)30(41)25(21-15-13-12-14-16-21)36-31(42)44-32(3,4)5/h8-9,21-26H,1-2,10-20H2,3-7H3,(H,34,40)(H,35,39)(H,36,42)
InChIKeyJIWXDWNTIMSLFW-UHFFFAOYSA-N
MW616.80 g/mol
LogP3.57
Rot. Bonds13

About tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 21017384) has the molecular formula C33H52N4O7 and a molecular weight of 616.80 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID21017384
Molecular FormulaC33H52N4O7
Molecular Weight616.80 g/mol
Exact Mass616.38
IUPAC Nametert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESC=CCCNC(=O)C(=O)C(CCC=C)NC(=O)C1C2CC(C)(C)OC2CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C33H52N4O7/c1-8-10-17-23(27(38)29(40)34-18-11-9-2)35-28(39)26-22-19-33(6,7)43-24(22)20-37(26)30(41)25(21-15-13-12-14-16-21)36-31(42)44-32(3,4)5/h8-9,21-26H,1-2,10-20H2,3-7H3,(H,34,40)(H,35,39)(H,36,42)
InChIKeyJIWXDWNTIMSLFW-UHFFFAOYSA-N
XLogP3.57
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.80
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

2-methylbutan-2-yl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 58604870
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605674
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58705574
ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate
CID 58705598
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
acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane
CID 142268365
tert-butyl N-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605254
(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
CID 58845991
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
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58705570
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705929
tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 21017671

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 21017384) is tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate is C=CCCNC(=O)C(=O)C(CCC=C)NC(=O)C1C2CC(C)(C)OC2CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is JIWXDWNTIMSLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N4O7/c1-8-10-17-23(27(38)29(40)34-18-11-9-2)35-28(39)26-22-19-33(6,7)43-24(22)20-37(26)30(41)25(21-15-13-12-14-16-21)36-31(42)44-32(3,4)5/h8-9,21-26H,1-2,10-20H2,3-7H3,(H,34,40)(H,35,39)(H,36,42).
What are the key properties of tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 616.80 g/mol, XLogP of 3.57, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 21017384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).