tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

C53H73N5O10 — CID 89341362

IUPACtert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
SMILESCCCCOCCCCN1C(=O)N(Cc2ccc3c(c2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3C(=O)OC(C)(C)C)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C53H73N5O10/c1-13-14-30-63-31-22-21-29-55-41(33-36-23-17-15-18-24-36)43-44(65-53(11,12)64-43)42(34-37-25-19-16-20-26-37)56(46(55)59)35-38-27-28-40-39(32-38)45(54-58(40)49(62)68-52(8,9)10)57(47(60)66-50(2,3)4)48(61)67-51(5,6)7/h15-20,23-28,32,41-44H,13-14,21-22,29-31,33-35H2,1-12H3/t41-,42-,43+,44+/m1/s1
InChIKeyRCKZKRWSJYKORF-QHQGJXSCSA-N
MW940.19 g/mol
LogP11.07
Rot. Bonds15

About tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (PubChem CID 89341362) has the molecular formula C53H73N5O10 and a molecular weight of 940.19 g/mol. Its IUPAC name is tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
PubChem CID89341362
Molecular FormulaC53H73N5O10
Molecular Weight940.19 g/mol
Exact Mass939.54
IUPAC Nametert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
SMILESCCCCOCCCCN1C(=O)N(Cc2ccc3c(c2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3C(=O)OC(C)(C)C)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C53H73N5O10/c1-13-14-30-63-31-22-21-29-55-41(33-36-23-17-15-18-24-36)43-44(65-53(11,12)64-43)42(34-37-25-19-16-20-26-37)56(46(55)59)35-38-27-28-40-39(32-38)45(54-58(40)49(62)68-52(8,9)10)57(47(60)66-50(2,3)4)48(61)67-51(5,6)7/h15-20,23-28,32,41-44H,13-14,21-22,29-31,33-35H2,1-12H3/t41-,42-,43+,44+/m1/s1
InChIKeyRCKZKRWSJYKORF-QHQGJXSCSA-N
XLogP11.07
TPSA151.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.19
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (CID 89341362) is tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is CCCCOCCCCN1C(=O)N(Cc2ccc3c(c2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3C(=O)OC(C)(C)C)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
The InChIKey is RCKZKRWSJYKORF-QHQGJXSCSA-N. The full InChI is InChI=1S/C53H73N5O10/c1-13-14-30-63-31-22-21-29-55-41(33-36-23-17-15-18-24-36)43-44(65-53(11,12)64-43)42(34-37-25-19-16-20-26-37)56(46(55)59)35-38-27-28-40-39(32-38)45(54-58(40)49(62)68-52(8,9)10)57(47(60)66-50(2,3)4)48(61)67-51(5,6)7/h15-20,23-28,32,41-44H,13-14,21-22,29-31,33-35H2,1-12H3/t41-,42-,43+,44+/m1/s1.
What are the key properties of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate has a molecular weight of 940.19 g/mol, XLogP of 11.07, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 89341362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).