tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C29H44N4O6 — CID 21017257

IUPACtert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCNC(=O)C(=O)C(CC=C)NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCC1)C2(C)C
InChIInChI=1S/C29H44N4O6/c1-8-12-19(23(34)25(36)30-15-9-2)31-24(35)22-20-18(29(20,6)7)16-33(22)26(37)21(17-13-10-11-14-17)32-27(38)39-28(3,4)5/h8-9,17-22H,1-2,10-16H2,3-7H3,(H,30,36)(H,31,35)(H,32,38)
InChIKeyBGKYRWFHSLMAMO-UHFFFAOYSA-N
MW544.69 g/mol
LogP2.49
Rot. Bonds11

About tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-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)hex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 21017257) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-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)hex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
PubChem CID21017257
Molecular FormulaC29H44N4O6
Molecular Weight544.69 g/mol
Exact Mass544.33
IUPAC Nametert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCNC(=O)C(=O)C(CC=C)NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCC1)C2(C)C
InChIInChI=1S/C29H44N4O6/c1-8-12-19(23(34)25(36)30-15-9-2)31-24(35)22-20-18(29(20,6)7)16-33(22)26(37)21(17-13-10-11-14-17)32-27(38)39-28(3,4)5/h8-9,17-22H,1-2,10-16H2,3-7H3,(H,30,36)(H,31,35)(H,32,38)
InChIKeyBGKYRWFHSLMAMO-UHFFFAOYSA-N
XLogP2.49
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 52.49
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'}

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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)hex-5-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)hex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 21017257) is tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-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)hex-5-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)hex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is C=CCNC(=O)C(=O)C(CC=C)NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCC1)C2(C)C.
What is the InChIKey of tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is BGKYRWFHSLMAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-8-12-19(23(34)25(36)30-15-9-2)31-24(35)22-20-18(29(20,6)7)16-33(22)26(37)21(17-13-10-11-14-17)32-27(38)39-28(3,4)5/h8-9,17-22H,1-2,10-16H2,3-7H3,(H,30,36)(H,31,35)(H,32,38).
What are the key properties of tert-butyl N-[1-cyclopentyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-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)hex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 544.69 g/mol, XLogP of 2.49, 11 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)hex-5-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 21017257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).