tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate

C83H126N8O40 — CID 10171213

About tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate

tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate (PubChem CID 10171213) has the molecular formula C83H126N8O40 and a molecular weight of 1875.94 g/mol. Its IUPAC name is tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate
• PubChem CID: 10171213
• Molecular Formula: C83H126N8O40
• Molecular Weight: 1875.94 g/mol
• Exact Mass: 1874.81
• IUPAC Name: tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CCCCNC(=O)CCCCN1NN=C(C(C)(C)CCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)N1)C(=O)NO[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C83H126N8O40/c1-82(2,3)130-81(114)86-40(22-12-15-25-84-49(99)23-13-16-26-91-88-80(87-90-91)83(4,5)24-14-17-27-115-50-29-39(37-18-8-6-9-19-37)28-41(85-50)38-20-10-7-11-21-38)72(113)89-131-71-63(112)79-122-48(36-98)70(71)129-78-62(111)56(105)68(46(34-96)121-78)127-76-60(109)54(103)66(44(32-94)119-76)125-74-58(107)52(101)64(42(30-92)117-74)123-73-57(106)51(100)65(43(31-93)116-73)124-75-59(108)53(102)67(45(33-95)118-75)126-77-61(110)55(104)69(128-79)47(35-97)120-77/h6-11,18-21,28-29,40,42-48,51-71,73-79,90,92-98,100-112H,12-17,22-27,30-36H2,1-5H3,(H,84,99)(H,86,114)(H,87,88)(H,89,113)/t40?,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78-,79-/m1/s1
• InChIKey: IQPBTPLAEBBNFY-QJPVYYMCSA-N
• XLogP: -8.18
• TPSA: 701.36 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 45
• Rotatable Bonds: 30
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.94
LogP ≤ 5	-8.18
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate (CID 10171213) is tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCNC(=O)CCCCN1NN=C(C(C)(C)CCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)N1)C(=O)NO[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.

What is the InChIKey of tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate?

The InChIKey is IQPBTPLAEBBNFY-QJPVYYMCSA-N. The full InChI is InChI=1S/C83H126N8O40/c1-82(2,3)130-81(114)86-40(22-12-15-25-84-49(99)23-13-16-26-91-88-80(87-90-91)83(4,5)24-14-17-27-115-50-29-39(37-18-8-6-9-19-37)28-41(85-50)38-20-10-7-11-21-38)72(113)89-131-71-63(112)79-122-48(36-98)70(71)129-78-62(111)56(105)68(46(34-96)121-78)127-76-60(109)54(103)66(44(32-94)119-76)125-74-58(107)52(101)64(42(30-92)117-74)123-73-57(106)51(100)65(43(31-93)116-73)124-75-59(108)53(102)67(45(33-95)118-75)126-77-61(110)55(104)69(128-79)47(35-97)120-77/h6-11,18-21,28-29,40,42-48,51-71,73-79,90,92-98,100-112H,12-17,22-27,30-36H2,1-5H3,(H,84,99)(H,86,114)(H,87,88)(H,89,113)/t40?,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78-,79-/m1/s1.

What are the key properties of tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate?

tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate has a molecular weight of 1875.94 g/mol, XLogP of -8.18, 30 rotatable bonds, 25 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]-1,3-dihydrotetrazol-2-yl]pentanoylamino]-1-oxo-1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxyamino]hexan-2-yl]carbamate is sourced from PubChem (CID 10171213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).