tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate

C22H37N3O5 — CID 173295836

IUPACtert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate
SMILESC/C1=C\C(C)(C)CC(=O)NCCNC(=O)C(O)C(NC(=O)OC(C)(C)C)C/C=C\C1
InChIInChI=1S/C22H37N3O5/c1-15-9-7-8-10-16(25-20(29)30-21(2,3)4)18(27)19(28)24-12-11-23-17(26)14-22(5,6)13-15/h7-8,13,16,18,27H,9-12,14H2,1-6H3,(H,23,26)(H,24,28)(H,25,29)/b8-7-,15-13+
InChIKeyIUNVSVITRVMFAG-LTUQJDJGSA-N
MW423.55 g/mol
LogP2.19
Rot. Bonds1

About tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate

tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate (PubChem CID 173295836) has the molecular formula C22H37N3O5 and a molecular weight of 423.55 g/mol. Its IUPAC name is tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate
PubChem CID173295836
Molecular FormulaC22H37N3O5
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC Nametert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate
SMILESC/C1=C\C(C)(C)CC(=O)NCCNC(=O)C(O)C(NC(=O)OC(C)(C)C)C/C=C\C1
InChIInChI=1S/C22H37N3O5/c1-15-9-7-8-10-16(25-20(29)30-21(2,3)4)18(27)19(28)24-12-11-23-17(26)14-22(5,6)13-15/h7-8,13,16,18,27H,9-12,14H2,1-6H3,(H,23,26)(H,24,28)(H,25,29)/b8-7-,15-13+
InChIKeyIUNVSVITRVMFAG-LTUQJDJGSA-N
XLogP2.19
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(3-hydroxy-2-oxopiperidin-4-yl)carbamate
CID 130420312
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate
CID 141194832
[(4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamic acid
CID 69017536
tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
CID 10774403
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11345843
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate
CID 102263285
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-[(3S,4R)-2-oxo-4-propan-2-ylpiperidin-3-yl]carbamate
CID 95654557
tert-butyl N-[(3R,4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118178604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate (CID 173295836) is tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate is C/C1=C\C(C)(C)CC(=O)NCCNC(=O)C(O)C(NC(=O)OC(C)(C)C)C/C=C\C1.
What is the InChIKey of tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate?
The InChIKey is IUNVSVITRVMFAG-LTUQJDJGSA-N. The full InChI is InChI=1S/C22H37N3O5/c1-15-9-7-8-10-16(25-20(29)30-21(2,3)4)18(27)19(28)24-12-11-23-17(26)14-22(5,6)13-15/h7-8,13,16,18,27H,9-12,14H2,1-6H3,(H,23,26)(H,24,28)(H,25,29)/b8-7-,15-13+.
What are the key properties of tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate?
tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate has a molecular weight of 423.55 g/mol, XLogP of 2.19, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(9Z,12E)-6-hydroxy-12,14,14-trimethyl-5,16-dioxo-1,4-diazacyclohexadeca-9,12-dien-7-yl]carbamate is sourced from PubChem (CID 173295836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).