tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C30H46N4O6 — CID 21017254

IUPACtert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCC1)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C30H46N4O6/c1-8-10-15-20(24(35)26(37)31-16-9-2)32-25(36)23-21-19(30(21,6)7)17-34(23)27(38)22(18-13-11-12-14-18)33-28(39)40-29(3,4)5/h8-9,18-23H,1-2,10-17H2,3-7H3,(H,31,37)(H,32,36)(H,33,39)
InChIKeyVNBYDBJOJKKMNP-UHFFFAOYSA-N
MW558.72 g/mol
LogP2.88
Rot. Bonds12

About tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 21017254) has the molecular formula C30H46N4O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
PubChem CID21017254
Molecular FormulaC30H46N4O6
Molecular Weight558.72 g/mol
Exact Mass558.34
IUPAC Nametert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCC1)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C30H46N4O6/c1-8-10-15-20(24(35)26(37)31-16-9-2)32-25(36)23-21-19(30(21,6)7)17-34(23)27(38)22(18-13-11-12-14-18)33-28(39)40-29(3,4)5/h8-9,18-23H,1-2,10-17H2,3-7H3,(H,31,37)(H,32,36)(H,33,39)
InChIKeyVNBYDBJOJKKMNP-UHFFFAOYSA-N
XLogP2.88
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 52.88
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 tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 21017254) is tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCC1)C2(C)C)C(=O)C(=O)NCC=C.
What is the InChIKey of tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is VNBYDBJOJKKMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O6/c1-8-10-15-20(24(35)26(37)31-16-9-2)32-25(36)23-21-19(30(21,6)7)17-34(23)27(38)22(18-13-11-12-14-18)33-28(39)40-29(3,4)5/h8-9,18-23H,1-2,10-17H2,3-7H3,(H,31,37)(H,32,36)(H,33,39).
What are the key properties of tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 558.72 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 21017254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).