tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate

C24H43N7O5Si — CID 150040356

IUPACtert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate
SMILES[H]/N=C(/[C@@H]1c2c(cnn2CCCCNC(=O)OC(C)(C)C)[C@@H]2CN1C(=O)N2O)N(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H43N7O5Si/c1-23(2,3)35-21(32)26-12-10-11-13-30-18-16(14-27-30)17-15-29(22(33)31(17)34)19(18)20(25)28(7)36-37(8,9)24(4,5)6/h14,17,19,25,34H,10-13,15H2,1-9H3,(H,26,32)/b25-20-/t17-,19-/m0/s1
InChIKeyDJDMVHCQTNWXTG-MQOGRCKRSA-N
MW537.74 g/mol
LogP4.26
Rot. Bonds8

About tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate

tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate (PubChem CID 150040356) has the molecular formula C24H43N7O5Si and a molecular weight of 537.74 g/mol. Its IUPAC name is tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate
PubChem CID150040356
Molecular FormulaC24H43N7O5Si
Molecular Weight537.74 g/mol
Exact Mass537.31
IUPAC Nametert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate
SMILES[H]/N=C(/[C@@H]1c2c(cnn2CCCCNC(=O)OC(C)(C)C)[C@@H]2CN1C(=O)N2O)N(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H43N7O5Si/c1-23(2,3)35-21(32)26-12-10-11-13-30-18-16(14-27-30)17-15-29(22(33)31(17)34)19(18)20(25)28(7)36-37(8,9)24(4,5)6/h14,17,19,25,34H,10-13,15H2,1-9H3,(H,26,32)/b25-20-/t17-,19-/m0/s1
InChIKeyDJDMVHCQTNWXTG-MQOGRCKRSA-N
XLogP4.26
TPSA136.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.74
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate with MolForge

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Related Compounds

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
(1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69149559
tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate
CID 146585762
methyl (1R,7S)-5-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
CID 68930850
[[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] carbamate
CID 135376688
tert-butyl N-[3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]amino]-3-oxopropyl]carbamate
CID 162624448
[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate
CID 146585797
CID 154687839
CID 154687839
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate
CID 162731209
tert-butyl N-[2-[[2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate
CID 146626038
tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
CID 110457308

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate (CID 150040356) is tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate is [H]/N=C(/[C@@H]1c2c(cnn2CCCCNC(=O)OC(C)(C)C)[C@@H]2CN1C(=O)N2O)N(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate?
The InChIKey is DJDMVHCQTNWXTG-MQOGRCKRSA-N. The full InChI is InChI=1S/C24H43N7O5Si/c1-23(2,3)35-21(32)26-12-10-11-13-30-18-16(14-27-30)17-15-29(22(33)31(17)34)19(18)20(25)28(7)36-37(8,9)24(4,5)6/h14,17,19,25,34H,10-13,15H2,1-9H3,(H,26,32)/b25-20-/t17-,19-/m0/s1.
What are the key properties of tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate?
tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate has a molecular weight of 537.74 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1R,7S)-7-[N-[tert-butyl(dimethyl)silyl]oxy-N-methylcarbamimidoyl]-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]butyl]carbamate is sourced from PubChem (CID 150040356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).