tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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

C53H74N5O13P — CID 89341361

IUPACtert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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
SMILESCCOP(=O)(COCCCN1C(=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)OCC
InChIInChI=1S/C53H74N5O13P/c1-14-65-72(63,66-15-2)35-64-30-22-29-55-41(32-36-23-18-16-19-24-36)43-44(68-53(12,13)67-43)42(33-37-25-20-17-21-26-37)56(46(55)59)34-38-27-28-40-39(31-38)45(54-58(40)49(62)71-52(9,10)11)57(47(60)69-50(3,4)5)48(61)70-51(6,7)8/h16-21,23-28,31,41-44H,14-15,22,29-30,32-35H2,1-13H3/t41-,42-,43+,44+/m1/s1
InChIKeyVLWGSPXPIXANDA-QHQGJXSCSA-N
MW1020.17 g/mol
LogP11.11
Rot. Bonds17

About tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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 89341361) has the molecular formula C53H74N5O13P and a molecular weight of 1020.17 g/mol. Its IUPAC name is tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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 CID89341361
Molecular FormulaC53H74N5O13P
Molecular Weight1020.17 g/mol
Exact Mass1019.50
IUPAC Nametert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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
SMILESCCOP(=O)(COCCCN1C(=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)OCC
InChIInChI=1S/C53H74N5O13P/c1-14-65-72(63,66-15-2)35-64-30-22-29-55-41(32-36-23-18-16-19-24-36)43-44(68-53(12,13)67-43)42(33-37-25-20-17-21-26-37)56(46(55)59)34-38-27-28-40-39(31-38)45(54-58(40)49(62)71-52(9,10)11)57(47(60)69-50(3,4)5)48(61)70-51(6,7)8/h16-21,23-28,31,41-44H,14-15,22,29-30,32-35H2,1-13H3/t41-,42-,43+,44+/m1/s1
InChIKeyVLWGSPXPIXANDA-QHQGJXSCSA-N
XLogP11.11
TPSA186.73 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.17
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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 89341361) is tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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 CCOP(=O)(COCCCN1C(=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)OCC.
What is the InChIKey of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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 VLWGSPXPIXANDA-QHQGJXSCSA-N. The full InChI is InChI=1S/C53H74N5O13P/c1-14-65-72(63,66-15-2)35-64-30-22-29-55-41(32-36-23-18-16-19-24-36)43-44(68-53(12,13)67-43)42(33-37-25-20-17-21-26-37)56(46(55)59)34-38-27-28-40-39(31-38)45(54-58(40)49(62)71-52(9,10)11)57(47(60)69-50(3,4)5)48(61)70-51(6,7)8/h16-21,23-28,31,41-44H,14-15,22,29-30,32-35H2,1-13H3/t41-,42-,43+,44+/m1/s1.
What are the key properties of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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 1020.17 g/mol, XLogP of 11.11, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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 89341361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).