tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one

C22H33N3O5S — CID 143643401

IUPACtert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one
SMILESCC(C)(C)OC(N)=O.O=C1NS(=O)(=O)c2ccccc2NCCCCC/C=C\[C@@H]2C[C@H]12
InChIInChI=1S/C17H22N2O3S.C5H11NO2/c20-17-14-12-13(14)8-4-2-1-3-7-11-18-15-9-5-6-10-16(15)23(21,22)19-17;1-5(2,3)8-4(6)7/h4-6,8-10,13-14,18H,1-3,7,11-12H2,(H,19,20);1-3H3,(H2,6,7)/b8-4-;/t13-,14+;/m1./s1
InChIKeySZTZQSYLFFIAMU-QEOKPTAMSA-N
MW451.59 g/mol
LogP3.55
Rot. Bonds

About tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one

tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one (PubChem CID 143643401) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one.

Molecular Properties

Compound Nametert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one
PubChem CID143643401
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nametert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one
SMILESCC(C)(C)OC(N)=O.O=C1NS(=O)(=O)c2ccccc2NCCCCC/C=C\[C@@H]2C[C@H]12
InChIInChI=1S/C17H22N2O3S.C5H11NO2/c20-17-14-12-13(14)8-4-2-1-3-7-11-18-15-9-5-6-10-16(15)23(21,22)19-17;1-5(2,3)8-4(6)7/h4-6,8-10,13-14,18H,1-3,7,11-12H2,(H,19,20);1-3H3,(H2,6,7)/b8-4-;/t13-,14+;/m1./s1
InChIKeySZTZQSYLFFIAMU-QEOKPTAMSA-N
XLogP3.55
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one with MolForge

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Related Compounds

(5S,7S,8Z)-20-methoxy-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one
CID 70299655
(5S,7S,8Z)-2,2-dioxo-12-oxa-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one
CID 70302120
tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
CID 143643353
(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,14-diazatetracyclo[12.6.1.05,7.017,21]henicosa-1(20),8,15,17(21),18-pentaen-4-one
CID 70301935
tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70861031
tert-butyl carbamate;ethane;piperidine
CID 143654925
tert-butyl N-[(3R)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-3-yl]carbamate
CID 87470081
tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-3-yl]carbamate
CID 173479300
tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 21201582
(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide
CID 59441162
tert-butyl carbamate;(6S,7Z)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione;formic acid;3,4,5,6-tetrahydro-1H-isoquinoline-2-carboxylic acid
CID 143037674
6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide
CID 91578417

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one?
The IUPAC name of tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one (CID 143643401) is tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one.
What is the SMILES notation for tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one?
The canonical SMILES for tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one is CC(C)(C)OC(N)=O.O=C1NS(=O)(=O)c2ccccc2NCCCCC/C=C\[C@@H]2C[C@H]12.
What is the InChIKey of tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one?
The InChIKey is SZTZQSYLFFIAMU-QEOKPTAMSA-N. The full InChI is InChI=1S/C17H22N2O3S.C5H11NO2/c20-17-14-12-13(14)8-4-2-1-3-7-11-18-15-9-5-6-10-16(15)23(21,22)19-17;1-5(2,3)8-4(6)7/h4-6,8-10,13-14,18H,1-3,7,11-12H2,(H,19,20);1-3H3,(H2,6,7)/b8-4-;/t13-,14+;/m1./s1.
What are the key properties of tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one?
tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one has a molecular weight of 451.59 g/mol, XLogP of 3.55, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one is sourced from PubChem (CID 143643401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).