tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine

C70H82N6O11 — CID 158371059

IUPACtert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine
SMILESCOCOc1c(C=O)cc2c(c1-c1c(OCc3cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3)ccc3c1CCCC3)CCCC2.NC(N)=Nc1cccc(COc2ccc3c(c2-c2c(O)c(C=O)cc4c2CCCC4)CCCC3)c1
InChIInChI=1S/C41H51N3O8.C29H31N3O3/c1-40(2,3)51-38(46)43-37(44-39(47)52-41(4,5)6)42-30-16-12-13-26(21-30)24-49-33-20-19-27-14-8-10-17-31(27)34(33)35-32-18-11-9-15-28(32)22-29(23-45)36(35)50-25-48-7;30-29(31)32-22-9-5-6-18(14-22)17-35-25-13-12-19-7-1-3-10-23(19)26(25)27-24-11-4-2-8-20(24)15-21(16-33)28(27)34/h12-13,16,19-23H,8-11,14-15,17-18,24-25H2,1-7H3,(H2,42,43,44,46,47);5-6,9,12-16,34H,1-4,7-8,10-11,17H2,(H4,30,31,32)
InChIKeyGUPQVPOXBIJTCJ-UHFFFAOYSA-N
MW1183.46 g/mol
LogP13.64
Rot. Bonds15

About tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine

tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine (PubChem CID 158371059) has the molecular formula C70H82N6O11 and a molecular weight of 1183.46 g/mol. Its IUPAC name is tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine.

Molecular Properties

Compound Nametert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine
PubChem CID158371059
Molecular FormulaC70H82N6O11
Molecular Weight1183.46 g/mol
Exact Mass1182.60
IUPAC Nametert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine
SMILESCOCOc1c(C=O)cc2c(c1-c1c(OCc3cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3)ccc3c1CCCC3)CCCC2.NC(N)=Nc1cccc(COc2ccc3c(c2-c2c(O)c(C=O)cc4c2CCCC4)CCCC3)c1
InChIInChI=1S/C41H51N3O8.C29H31N3O3/c1-40(2,3)51-38(46)43-37(44-39(47)52-41(4,5)6)42-30-16-12-13-26(21-30)24-49-33-20-19-27-14-8-10-17-31(27)34(33)35-32-18-11-9-15-28(32)22-29(23-45)36(35)50-25-48-7;30-29(31)32-22-9-5-6-18(14-22)17-35-25-13-12-19-7-1-3-10-23(19)26(25)27-24-11-4-2-8-20(24)15-21(16-33)28(27)34/h12-13,16,19-23H,8-11,14-15,17-18,24-25H2,1-7H3,(H2,42,43,44,46,47);5-6,9,12-16,34H,1-4,7-8,10-11,17H2,(H4,30,31,32)
InChIKeyGUPQVPOXBIJTCJ-UHFFFAOYSA-N
XLogP13.64
TPSA244.71 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.46
LogP ≤ 513.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine with MolForge

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Related Compounds

2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine
CID 89381814
tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173498707
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate
CID 137072408
[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135924267
tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135499706
tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 166045337
5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(E)-3-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-2-methylprop-2-enoyl]oxybenzoic acid
CID 135531394
[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136611459
2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid
CID 136933614
tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate
CID 22876444
(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933604
ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 21191472

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine?
The IUPAC name of tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine (CID 158371059) is tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine.
What is the SMILES notation for tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine?
The canonical SMILES for tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine is COCOc1c(C=O)cc2c(c1-c1c(OCc3cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3)ccc3c1CCCC3)CCCC2.NC(N)=Nc1cccc(COc2ccc3c(c2-c2c(O)c(C=O)cc4c2CCCC4)CCCC3)c1.
What is the InChIKey of tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine?
The InChIKey is GUPQVPOXBIJTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N3O8.C29H31N3O3/c1-40(2,3)51-38(46)43-37(44-39(47)52-41(4,5)6)42-30-16-12-13-26(21-30)24-49-33-20-19-27-14-8-10-17-31(27)34(33)35-32-18-11-9-15-28(32)22-29(23-45)36(35)50-25-48-7;30-29(31)32-22-9-5-6-18(14-22)17-35-25-13-12-19-7-1-3-10-23(19)26(25)27-24-11-4-2-8-20(24)15-21(16-33)28(27)34/h12-13,16,19-23H,8-11,14-15,17-18,24-25H2,1-7H3,(H2,42,43,44,46,47);5-6,9,12-16,34H,1-4,7-8,10-11,17H2,(H4,30,31,32).
What are the key properties of tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine?
tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine has a molecular weight of 1183.46 g/mol, XLogP of 13.64, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine is sourced from PubChem (CID 158371059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).