tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate

C31H42N6O7 — CID 155789528

IUPACtert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate
SMILESCN(Cc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H42N6O7/c1-29(2,3)42-26(38)32-25(33-27(39)43-30(4,5)6)35(7)17-21-15-22(34-44-21)23-16-31(13-14-31)24-18-36(23)28(40)37(24)41-19-20-11-9-8-10-12-20/h8-12,15,23-24H,13-14,16-19H2,1-7H3,(H,32,33,38,39)/t23-,24-/m0/s1
InChIKeyMDYOBQIYCNSIAU-ZEQRLZLVSA-N
MW610.71 g/mol
LogP5.39
Rot. Bonds6

About tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate

tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate (PubChem CID 155789528) has the molecular formula C31H42N6O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate
PubChem CID155789528
Molecular FormulaC31H42N6O7
Molecular Weight610.71 g/mol
Exact Mass610.31
IUPAC Nametert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate
SMILESCN(Cc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H42N6O7/c1-29(2,3)42-26(38)32-25(33-27(39)43-30(4,5)6)35(7)17-21-15-22(34-44-21)23-16-31(13-14-31)24-18-36(23)28(40)37(24)41-19-20-11-9-8-10-12-20/h8-12,15,23-24H,13-14,16-19H2,1-7H3,(H,32,33,38,39)/t23-,24-/m0/s1
InChIKeyMDYOBQIYCNSIAU-ZEQRLZLVSA-N
XLogP5.39
TPSA139.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate (CID 155789528) is tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate is CN(Cc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OCc2ccccc2)no1)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate?
The InChIKey is MDYOBQIYCNSIAU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H42N6O7/c1-29(2,3)42-26(38)32-25(33-27(39)43-30(4,5)6)35(7)17-21-15-22(34-44-21)23-16-31(13-14-31)24-18-36(23)28(40)37(24)41-19-20-11-9-8-10-12-20/h8-12,15,23-24H,13-14,16-19H2,1-7H3,(H,32,33,38,39)/t23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate?
tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate has a molecular weight of 610.71 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate is sourced from PubChem (CID 155789528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).