(2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C46H50N6O8S — CID 156676121

IUPAC(2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCc2ccc(OCCO/N=C(\C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2C1
InChIInChI=1S/C46H50N6O8S/c1-44(2,3)59-42(55)48-40(49-43(56)60-45(4,5)6)52-25-24-31-22-23-36(28-32(31)29-52)57-26-27-58-51-38(39(53)54)37-30-61-41(47-37)50-46(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-23,28,30H,24-27,29H2,1-6H3,(H,47,50)(H,53,54)(H,48,49,55,56)/b51-38-
InChIKeyJRDGQUWKBRJLOM-LZADWSDZSA-N
MW847.01 g/mol
LogP8.61
Rot. Bonds12

About (2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 156676121) has the molecular formula C46H50N6O8S and a molecular weight of 847.01 g/mol. Its IUPAC name is (2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID156676121
Molecular FormulaC46H50N6O8S
Molecular Weight847.01 g/mol
Exact Mass846.34
IUPAC Name(2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCc2ccc(OCCO/N=C(\C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2C1
InChIInChI=1S/C46H50N6O8S/c1-44(2,3)59-42(55)48-40(49-43(56)60-45(4,5)6)52-25-24-31-22-23-36(28-32(31)29-52)57-26-27-58-51-38(39(53)54)37-30-61-41(47-37)50-46(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-23,28,30H,24-27,29H2,1-6H3,(H,47,50)(H,53,54)(H,48,49,55,56)/b51-38-
InChIKeyJRDGQUWKBRJLOM-LZADWSDZSA-N
XLogP8.61
TPSA173.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.01
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

(2Z)-2-[2-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 172972644
tert-butyl (NZ)-N-[[7-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155373183
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 91290496
tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 158669449
tert-butyl N-[[6-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 172980790
(2E)-2-propoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 22816925
tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate
CID 172959463
tert-butyl (NE)-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 121464123
(2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 12784197
tert-butyl 2-[(E)-[2-chloro-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate
CID 90415590
azane;2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 173355793
2-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 54066470

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 156676121) is (2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCc2ccc(OCCO/N=C(\C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2C1.
What is the InChIKey of (2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JRDGQUWKBRJLOM-LZADWSDZSA-N. The full InChI is InChI=1S/C46H50N6O8S/c1-44(2,3)59-42(55)48-40(49-43(56)60-45(4,5)6)52-25-24-31-22-23-36(28-32(31)29-52)57-26-27-58-51-38(39(53)54)37-30-61-41(47-37)50-46(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-23,28,30H,24-27,29H2,1-6H3,(H,47,50)(H,53,54)(H,48,49,55,56)/b51-38-.
What are the key properties of (2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
(2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 847.01 g/mol, XLogP of 8.61, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 156676121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).