tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C31H39N5O6 — CID 91868212

IUPACtert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)c1ccc(CNC(=O)C2Cc3cccc4c3N2C(=O)C(N)CC4)cc1
InChIInChI=1S/C31H39N5O6/c1-30(2,3)41-28(39)34-25(35-29(40)42-31(4,5)6)20-12-10-18(11-13-20)17-33-26(37)23-16-21-9-7-8-19-14-15-22(32)27(38)36(23)24(19)21/h7-13,22-23H,14-17,32H2,1-6H3,(H,33,37)(H,34,35,39,40)
InChIKeyJTGQVNVKMQSPEX-UHFFFAOYSA-N
MW577.68 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 91868212) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID91868212
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Nametert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)c1ccc(CNC(=O)C2Cc3cccc4c3N2C(=O)C(N)CC4)cc1
InChIInChI=1S/C31H39N5O6/c1-30(2,3)41-28(39)34-25(35-29(40)42-31(4,5)6)20-12-10-18(11-13-20)17-33-26(37)23-16-21-9-7-8-19-14-15-22(32)27(38)36(23)24(19)21/h7-13,22-23H,14-17,32H2,1-6H3,(H,33,37)(H,34,35,39,40)
InChIKeyJTGQVNVKMQSPEX-UHFFFAOYSA-N
XLogP3.74
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate with MolForge

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Related Compounds

(2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 153411909
(2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10120360
(2S,11S)-11-amino-N-[(2S)-5-amino-1-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 166012880
(2S,4R)-1-[(2S)-2-[[4-[[(2R,3S)-6-amino-3-[[2-[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]acetyl]amino]-6-oxohexan-2-yl]oxymethyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170208155
(2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[[4-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenyl]methyl]pentanediamide
CID 170208601
(2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride
CID 167624085
(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10187472
tert-butyl N-[[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenyl]methyl]carbamate
CID 46555150
(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-(pyrimidin-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10128179
tert-butyl (NE)-N-[amino-[4-[[[(6S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]methylidene]carbamate
CID 58681915
(2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 59040919
tert-butyl (3R,4E)-4-(carbamoylhydrazinylidene)-3-[[(2S,11S)-12-oxo-11-(phenylmethoxycarbonylamino)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]butanoate
CID 10167436

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 91868212) is tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)c1ccc(CNC(=O)C2Cc3cccc4c3N2C(=O)C(N)CC4)cc1.
What is the InChIKey of tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is JTGQVNVKMQSPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-30(2,3)41-28(39)34-25(35-29(40)42-31(4,5)6)20-12-10-18(11-13-20)17-33-26(37)23-16-21-9-7-8-19-14-15-22(32)27(38)36(23)24(19)21/h7-13,22-23H,14-17,32H2,1-6H3,(H,33,37)(H,34,35,39,40).
What are the key properties of tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 577.68 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[4-[[(11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl)amino]methyl]phenyl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 91868212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).