tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate

C36H48N2O10 — CID 126635920

IUPACtert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate
SMILESCOc1cc(/C=C/C(=O)C(C)C(=O)/C=C/c2ccc(OCCNC(=O)OC(C)(C)C)c(OC)c2)ccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C36H48N2O10/c1-24(27(39)14-10-25-12-16-29(31(22-25)43-8)45-20-18-37-33(41)47-35(2,3)4)28(40)15-11-26-13-17-30(32(23-26)44-9)46-21-19-38-34(42)48-36(5,6)7/h10-17,22-24H,18-21H2,1-9H3,(H,37,41)(H,38,42)/b14-10+,15-11+
InChIKeyAGZILEAHSPJFRW-WFYKWJGLSA-N
MW668.78 g/mol
LogP6.01
Rot. Bonds16

About tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate (PubChem CID 126635920) has the molecular formula C36H48N2O10 and a molecular weight of 668.78 g/mol. Its IUPAC name is tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate
PubChem CID126635920
Molecular FormulaC36H48N2O10
Molecular Weight668.78 g/mol
Exact Mass668.33
IUPAC Nametert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate
SMILESCOc1cc(/C=C/C(=O)C(C)C(=O)/C=C/c2ccc(OCCNC(=O)OC(C)(C)C)c(OC)c2)ccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C36H48N2O10/c1-24(27(39)14-10-25-12-16-29(31(22-25)43-8)45-20-18-37-33(41)47-35(2,3)4)28(40)15-11-26-13-17-30(32(23-26)44-9)46-21-19-38-34(42)48-36(5,6)7/h10-17,22-24H,18-21H2,1-9H3,(H,37,41)(H,38,42)/b14-10+,15-11+
InChIKeyAGZILEAHSPJFRW-WFYKWJGLSA-N
XLogP6.01
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
tert-butyl N-[(E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-oxohex-5-enyl]carbamate
CID 126636025
(1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione
CID 126635810
tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
CID 66552517
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
(E)-N-tert-butyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201281
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethylcarbamothioyl]prop-2-enamide
CID 2936829
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate (CID 126635920) is tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate is COc1cc(/C=C/C(=O)C(C)C(=O)/C=C/c2ccc(OCCNC(=O)OC(C)(C)C)c(OC)c2)ccc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate?
The InChIKey is AGZILEAHSPJFRW-WFYKWJGLSA-N. The full InChI is InChI=1S/C36H48N2O10/c1-24(27(39)14-10-25-12-16-29(31(22-25)43-8)45-20-18-37-33(41)47-35(2,3)4)28(40)15-11-26-13-17-30(32(23-26)44-9)46-21-19-38-34(42)48-36(5,6)7/h10-17,22-24H,18-21H2,1-9H3,(H,37,41)(H,38,42)/b14-10+,15-11+.
What are the key properties of tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate has a molecular weight of 668.78 g/mol, XLogP of 6.01, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 126635920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).