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

C36H52N4O9 — CID 143727184

IUPACtert-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
SMILESCC.CC(C)(C)OC(=O)NC(=NCCCCNC(=O)/C=C/c1ccc2c(c1)C[C@H](c1ccc(O)cc1)O2)NC(=O)OC(C)(C)C.COC=O
InChIInChI=1S/C32H42N4O7.C2H4O2.C2H6/c1-31(2,3)42-29(39)35-28(36-30(40)43-32(4,5)6)34-18-8-7-17-33-27(38)16-10-21-9-15-25-23(19-21)20-26(41-25)22-11-13-24(37)14-12-22;1-4-2-3;1-2/h9-16,19,26,37H,7-8,17-18,20H2,1-6H3,(H,33,38)(H2,34,35,36,39,40);2H,1H3;1-2H3/b16-10+;;/t26-;;/m1../s1
InChIKeyFQNLHRNSFDOFQM-MKPPNRBJSA-N
MW684.83 g/mol
LogP6.20
Rot. Bonds9

About 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

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 (PubChem CID 143727184) has the molecular formula C36H52N4O9 and a molecular weight of 684.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID143727184
Molecular FormulaC36H52N4O9
Molecular Weight684.83 g/mol
Exact Mass684.37
IUPAC Nametert-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
SMILESCC.CC(C)(C)OC(=O)NC(=NCCCCNC(=O)/C=C/c1ccc2c(c1)C[C@H](c1ccc(O)cc1)O2)NC(=O)OC(C)(C)C.COC=O
InChIInChI=1S/C32H42N4O7.C2H4O2.C2H6/c1-31(2,3)42-29(39)35-28(36-30(40)43-32(4,5)6)34-18-8-7-17-33-27(38)16-10-21-9-15-25-23(19-21)20-26(41-25)22-11-13-24(37)14-12-22;1-4-2-3;1-2/h9-16,19,26,37H,7-8,17-18,20H2,1-6H3,(H,33,38)(H2,34,35,36,39,40);2H,1H3;1-2H3/b16-10+;;/t26-;;/m1../s1
InChIKeyFQNLHRNSFDOFQM-MKPPNRBJSA-N
XLogP6.20
TPSA173.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 24864116
tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;(E)-3-[(2R,3R)-2-(4-hydroxyphenyl)-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid;methyl (2R,3R)-5-[(E)-8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-oxooct-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 161178107
(E)-N-[3-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 139296610
(2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 91565318
(E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 142846717
(E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid
CID 175673139
(2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 152991950
(4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate
CID 170276997
3-(4-hydroxyphenyl)-N-[4-[3-[3-(4-hydroxyphenyl)prop-2-enoylamino]propylamino]butyl]prop-2-enamide
CID 73190496
tert-butyl N-[2-[(4-hydroxyphenyl)methylideneamino]ethyl]carbamate
CID 2795733
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C)(C)OC(=O)NC(=NCCCCNC(=O)/C=C/c1ccc2c(c1)C[C@H](c1ccc(O)cc1)O2)NC(=O)OC(C)(C)C.COC=O.
What is the InChIKey of 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?
The InChIKey is FQNLHRNSFDOFQM-MKPPNRBJSA-N. The full InChI is InChI=1S/C32H42N4O7.C2H4O2.C2H6/c1-31(2,3)42-29(39)35-28(36-30(40)43-32(4,5)6)34-18-8-7-17-33-27(38)16-10-21-9-15-25-23(19-21)20-26(41-25)22-11-13-24(37)14-12-22;1-4-2-3;1-2/h9-16,19,26,37H,7-8,17-18,20H2,1-6H3,(H,33,38)(H2,34,35,36,39,40);2H,1H3;1-2H3/b16-10+;;/t26-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 684.83 g/mol, XLogP of 6.20, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143727184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).