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

C26H36N8O6 — CID 146626038

IUPACtert-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
SMILESC/N=C(\NOCC(=O)NCCNC(=O)OC(C)(C)C)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C26H36N8O6/c1-26(2,3)40-24(36)29-12-11-28-20(35)16-38-31-23(27-4)22-21-18(13-30-32(21)5)19-14-33(22)25(37)34(19)39-15-17-9-7-6-8-10-17/h6-10,13,19,22H,11-12,14-16H2,1-5H3,(H,27,31)(H,28,35)(H,29,36)/t19-,22-/m0/s1
InChIKeyMKULHOCTQAEOBX-UGKGYDQZSA-N
MW556.62 g/mol
LogP1.58
Rot. Bonds10

About 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

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 (PubChem CID 146626038) has the molecular formula C26H36N8O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID146626038
Molecular FormulaC26H36N8O6
Molecular Weight556.62 g/mol
Exact Mass556.28
IUPAC Nametert-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
SMILESC/N=C(\NOCC(=O)NCCNC(=O)OC(C)(C)C)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C26H36N8O6/c1-26(2,3)40-24(36)29-12-11-28-20(35)16-38-31-23(27-4)22-21-18(13-30-32(21)5)19-14-33(22)25(37)34(19)39-15-17-9-7-6-8-10-17/h6-10,13,19,22H,11-12,14-16H2,1-5H3,(H,27,31)(H,28,35)(H,29,36)/t19-,22-/m0/s1
InChIKeyMKULHOCTQAEOBX-UGKGYDQZSA-N
XLogP1.58
TPSA151.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]oxyacetamide
CID 135376681
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
(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376539
tert-butyl 2-methyl-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]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(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]-1,2,4-oxadiazin-5-one
CID 159683886
[[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] (4-nitrophenyl) carbonate
CID 135376356
(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 135207310
(1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
CID 135376527
[(1R,7S)-7-[N-(2-amino-2-oxoethoxy)-N'-methylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;hydrate
CID 154629268
tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate
CID 140548231
tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate
CID 68930133
[[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
(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 68929511

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\NOCC(=O)NCCNC(=O)OC(C)(C)C)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is MKULHOCTQAEOBX-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H36N8O6/c1-26(2,3)40-24(36)29-12-11-28-20(35)16-38-31-23(27-4)22-21-18(13-30-32(21)5)19-14-33(22)25(37)34(19)39-15-17-9-7-6-8-10-17/h6-10,13,19,22H,11-12,14-16H2,1-5H3,(H,27,31)(H,28,35)(H,29,36)/t19-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.62 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146626038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).