tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate

C20H28N4O5S — CID 90307375

IUPACtert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(N)cnc3OCC[C@H]2S(=O)(=O)C12CCC2
InChIInChI=1S/C20H28N4O5S/c1-18(2,3)29-17(25)23-16-20(7-5-8-20)30(26,27)14-6-9-28-15-13(19(14,4)24-16)10-12(21)11-22-15/h10-11,14H,5-9,21H2,1-4H3,(H,23,24,25)/t14-,19-/m1/s1
InChIKeyUYMXFBRDMXZFSI-AUUYWEPGSA-N
MW436.53 g/mol
LogP2.30
Rot. Bonds

About tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate

tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate (PubChem CID 90307375) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate
PubChem CID90307375
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Nametert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(N)cnc3OCC[C@H]2S(=O)(=O)C12CCC2
InChIInChI=1S/C20H28N4O5S/c1-18(2,3)29-17(25)23-16-20(7-5-8-20)30(26,27)14-6-9-28-15-13(19(14,4)24-16)10-12(21)11-22-15/h10-11,14H,5-9,21H2,1-4H3,(H,23,24,25)/t14-,19-/m1/s1
InChIKeyUYMXFBRDMXZFSI-AUUYWEPGSA-N
XLogP2.30
TPSA132.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate with MolForge

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Related Compounds

N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide
CID 90308634
[(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid
CID 121266666
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
tert-butyl N-[(11bR)-10-amino-4a-fluoro-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate
CID 131735335
tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 118568275
tert-butyl N-[(4aR,7aR)-4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201651
tert-butyl N-[(7S)-7-(3-chloro-5-ethynylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 90287182
tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
CID 126584190
tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202341
tert-butyl N-[10-amino-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123976806
tert-butyl N-[(4S)-4-(5-amino-3-pyridinyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 59250605
4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate
CID 159152951

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate (CID 90307375) is tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@]2(C)c3cc(N)cnc3OCC[C@H]2S(=O)(=O)C12CCC2.
What is the InChIKey of tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate?
The InChIKey is UYMXFBRDMXZFSI-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-18(2,3)29-17(25)23-16-20(7-5-8-20)30(26,27)14-6-9-28-15-13(19(14,4)24-16)10-12(21)11-22-15/h10-11,14H,5-9,21H2,1-4H3,(H,23,24,25)/t14-,19-/m1/s1.
What are the key properties of tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate?
tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate has a molecular weight of 436.53 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate is sourced from PubChem (CID 90307375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).