tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate

C19H30N8O6 — CID 146626039

IUPACtert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate
SMILESC/N=C(\NOCC(=O)NCCNC(=O)OC(C)(C)C)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C19H30N8O6/c1-19(2,3)33-17(29)22-7-6-21-13(28)10-32-24-16(20-4)15-14-11(8-23-25(14)5)12-9-26(15)18(30)27(12)31/h8,12,15,31H,6-7,9-10H2,1-5H3,(H,20,24)(H,21,28)(H,22,29)/t12-,15-/m0/s1
InChIKeyGZIGZJFBTPCHCF-WFASDCNBSA-N
MW466.50 g/mol
LogP-0.17
Rot. Bonds7

About tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate (PubChem CID 146626039) has the molecular formula C19H30N8O6 and a molecular weight of 466.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate
PubChem CID146626039
Molecular FormulaC19H30N8O6
Molecular Weight466.50 g/mol
Exact Mass466.23
IUPAC Nametert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate
SMILESC/N=C(\NOCC(=O)NCCNC(=O)OC(C)(C)C)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C19H30N8O6/c1-19(2,3)33-17(29)22-7-6-21-13(28)10-32-24-16(20-4)15-14-11(8-23-25(14)5)12-9-26(15)18(30)27(12)31/h8,12,15,31H,6-7,9-10H2,1-5H3,(H,20,24)(H,21,28)(H,22,29)/t12-,15-/m0/s1
InChIKeyGZIGZJFBTPCHCF-WFASDCNBSA-N
XLogP-0.17
TPSA162.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate (CID 146626039) is tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate is C/N=C(\NOCC(=O)NCCNC(=O)OC(C)(C)C)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2O.
What is the InChIKey of tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate?
The InChIKey is GZIGZJFBTPCHCF-WFASDCNBSA-N. The full InChI is InChI=1S/C19H30N8O6/c1-19(2,3)33-17(29)22-7-6-21-13(28)10-32-24-16(20-4)15-14-11(8-23-25(14)5)12-9-26(15)18(30)27(12)31/h8,12,15,31H,6-7,9-10H2,1-5H3,(H,20,24)(H,21,28)(H,22,29)/t12-,15-/m0/s1.
What are the key properties of tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate has a molecular weight of 466.50 g/mol, XLogP of -0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[C-[(1R,7S)-10-hydroxy-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-methylcarbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate is sourced from PubChem (CID 146626039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).