tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C26H40N4O7 — CID 10864266

IUPACtert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C26H40N4O7/c1-25(2,3)36-23(32)29-22(30-24(33)37-26(4,5)6)28-16-10-9-15-27-21(31)14-12-18-11-13-19(34-7)20(17-18)35-8/h11-14,17H,9-10,15-16H2,1-8H3,(H,27,31)(H2,28,29,30,32,33)/b14-12+
InChIKeyMOIAKFGAFSCIBH-WYMLVPIESA-N
MW520.63 g/mol
LogP4.02
Rot. Bonds9

About tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 10864266) has the molecular formula C26H40N4O7 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID10864266
Molecular FormulaC26H40N4O7
Molecular Weight520.63 g/mol
Exact Mass520.29
IUPAC Nametert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C26H40N4O7/c1-25(2,3)36-23(32)29-22(30-24(33)37-26(4,5)6)28-16-10-9-15-27-21(31)14-12-18-11-13-19(34-7)20(17-18)35-8/h11-14,17H,9-10,15-16H2,1-8H3,(H,27,31)(H2,28,29,30,32,33)/b14-12+
InChIKeyMOIAKFGAFSCIBH-WYMLVPIESA-N
XLogP4.02
TPSA136.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide
CID 6443666
tert-butyl N-[N'-[4-[[(E)-3-[(2R)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane;methyl formate
CID 143727184
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
CID 100917622
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
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 10864266) is tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is COc1ccc(/C=C/C(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is MOIAKFGAFSCIBH-WYMLVPIESA-N. The full InChI is InChI=1S/C26H40N4O7/c1-25(2,3)36-23(32)29-22(30-24(33)37-26(4,5)6)28-16-10-9-15-27-21(31)14-12-18-11-13-19(34-7)20(17-18)35-8/h11-14,17H,9-10,15-16H2,1-8H3,(H,27,31)(H2,28,29,30,32,33)/b14-12+.
What are the key properties of tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 10864266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).