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

C69H91N7O19 — CID 161178107

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC(=NCCCCN)NC(=O)OC(C)(C)C.COC(=O)[C@@H]1c2cc(/C=C/C(=O)CCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc2O[C@H]1c1ccc(O)cc1.COC(=O)[C@@H]1c2cc(/C=C/C(=O)O)ccc2O[C@H]1c1ccc(O)cc1
InChIInChI=1S/C35H45N3O9.C19H16O6.C15H30N4O4/c1-34(2,3)46-32(42)37-31(38-33(43)47-35(4,5)6)36-20-10-8-9-11-24(39)16-12-22-13-19-27-26(21-22)28(30(41)44-7)29(45-27)23-14-17-25(40)18-15-23;1-24-19(23)17-14-10-11(3-9-16(21)22)2-8-15(14)25-18(17)12-4-6-13(20)7-5-12;1-14(2,3)22-12(20)18-11(17-10-8-7-9-16)19-13(21)23-15(4,5)6/h12-19,21,28-29,40H,8-11,20H2,1-7H3,(H2,36,37,38,42,43);2-10,17-18,20H,1H3,(H,21,22);7-10,16H2,1-6H3,(H2,17,18,19,20,21)/b16-12+;9-3+;/t28-,29+;17-,18+;/m11./s1
InChIKeyUSBVOTYWMPPENM-OQOHJCFYSA-N
MW1322.52 g/mol
LogP11.34
Rot. Bonds18

About 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

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 (PubChem CID 161178107) has the molecular formula C69H91N7O19 and a molecular weight of 1322.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161178107
Molecular FormulaC69H91N7O19
Molecular Weight1322.52 g/mol
Exact Mass1321.64
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC(=NCCCCN)NC(=O)OC(C)(C)C.COC(=O)[C@@H]1c2cc(/C=C/C(=O)CCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc2O[C@H]1c1ccc(O)cc1.COC(=O)[C@@H]1c2cc(/C=C/C(=O)O)ccc2O[C@H]1c1ccc(O)cc1
InChIInChI=1S/C35H45N3O9.C19H16O6.C15H30N4O4/c1-34(2,3)46-32(42)37-31(38-33(43)47-35(4,5)6)36-20-10-8-9-11-24(39)16-12-22-13-19-27-26(21-22)28(30(41)44-7)29(45-27)23-14-17-25(40)18-15-23;1-24-19(23)17-14-10-11(3-9-16(21)22)2-8-15(14)25-18(17)12-4-6-13(20)7-5-12;1-14(2,3)22-12(20)18-11(17-10-8-7-9-16)19-13(21)23-15(4,5)6/h12-19,21,28-29,40H,8-11,20H2,1-7H3,(H2,36,37,38,42,43);2-10,17-18,20H,1H3,(H,21,22);7-10,16H2,1-6H3,(H2,17,18,19,20,21)/b16-12+;9-3+;/t28-,29+;17-,18+;/m11./s1
InChIKeyUSBVOTYWMPPENM-OQOHJCFYSA-N
XLogP11.34
TPSA369.95 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001322.52
LogP ≤ 511.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

propyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172729846
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
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 101193539
methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 66721905
propyl (2R,3R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172814685
(E)-4-[(2R,3R)-3-acetyl-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]but-3-en-2-one
CID 102581346
ethyl (2S,3S)-2-(4-hydroxyphenyl)-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 172838022
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
(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
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467
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
5-[(Z)-2-carboxy-2-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]ethenyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 132967305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC(=NCCCCN)NC(=O)OC(C)(C)C.COC(=O)[C@@H]1c2cc(/C=C/C(=O)CCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc2O[C@H]1c1ccc(O)cc1.COC(=O)[C@@H]1c2cc(/C=C/C(=O)O)ccc2O[C@H]1c1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is USBVOTYWMPPENM-OQOHJCFYSA-N. The full InChI is InChI=1S/C35H45N3O9.C19H16O6.C15H30N4O4/c1-34(2,3)46-32(42)37-31(38-33(43)47-35(4,5)6)36-20-10-8-9-11-24(39)16-12-22-13-19-27-26(21-22)28(30(41)44-7)29(45-27)23-14-17-25(40)18-15-23;1-24-19(23)17-14-10-11(3-9-16(21)22)2-8-15(14)25-18(17)12-4-6-13(20)7-5-12;1-14(2,3)22-12(20)18-11(17-10-8-7-9-16)19-13(21)23-15(4,5)6/h12-19,21,28-29,40H,8-11,20H2,1-7H3,(H2,36,37,38,42,43);2-10,17-18,20H,1H3,(H,21,22);7-10,16H2,1-6H3,(H2,17,18,19,20,21)/b16-12+;9-3+;/t28-,29+;17-,18+;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1322.52 g/mol, XLogP of 11.34, 18 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161178107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).