tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C28H42F2N4O6 — CID 58262729

IUPACtert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)C(=O)NCC=C
InChIInChI=1S/C28H42F2N4O6/c1-6-8-10-19(22(35)24(37)31-16-7-2)32-23(36)20-11-9-17-34(20)25(38)21(33-26(39)40-27(3,4)5)18-12-14-28(29,30)15-13-18/h6-7,18-21H,1-2,8-17H2,3-5H3,(H,31,37)(H,32,36)(H,33,39)/t19?,20-,21-/m0/s1
InChIKeyHRVWCLOKCUMFSX-AKQSQHNNSA-N
MW568.66 g/mol
LogP3.02
Rot. Bonds12

About tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58262729) has the molecular formula C28H42F2N4O6 and a molecular weight of 568.66 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID58262729
Molecular FormulaC28H42F2N4O6
Molecular Weight568.66 g/mol
Exact Mass568.31
IUPAC Nametert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)C(=O)NCC=C
InChIInChI=1S/C28H42F2N4O6/c1-6-8-10-19(22(35)24(37)31-16-7-2)32-23(36)20-11-9-17-34(20)25(38)21(33-26(39)40-27(3,4)5)18-12-14-28(29,30)15-13-18/h6-7,18-21H,1-2,8-17H2,3-5H3,(H,31,37)(H,32,36)(H,33,39)/t19?,20-,21-/m0/s1
InChIKeyHRVWCLOKCUMFSX-AKQSQHNNSA-N
XLogP3.02
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 53.02
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-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58262729) is tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)C(=O)NCC=C.
What is the InChIKey of tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is HRVWCLOKCUMFSX-AKQSQHNNSA-N. The full InChI is InChI=1S/C28H42F2N4O6/c1-6-8-10-19(22(35)24(37)31-16-7-2)32-23(36)20-11-9-17-34(20)25(38)21(33-26(39)40-27(3,4)5)18-12-14-28(29,30)15-13-18/h6-7,18-21H,1-2,8-17H2,3-5H3,(H,31,37)(H,32,36)(H,33,39)/t19?,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 568.66 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58262729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).