tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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

C48H63N5O10 — CID 71227901

IUPACtert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2ccc(CN3C(=O)N(CCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C48H63N5O10/c1-45(2,3)61-42(56)52(43(57)62-46(4,5)6)40-34-27-33(23-24-35(34)53(49-40)44(58)63-47(7,8)9)30-51-37(29-32-21-16-13-17-22-32)39-38(59-48(10,11)60-39)36(28-31-19-14-12-15-20-31)50(41(51)55)25-18-26-54/h12-17,19-24,27,36-39,54H,18,25-26,28-30H2,1-11H3/t36-,37-,38+,39+/m1/s1
InChIKeyBOPDULORTXFTCS-AJWAGCPHSA-N
MW870.06 g/mol
LogP8.86
Rot. Bonds10

About tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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-hydroxypropyl)-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 71227901) has the molecular formula C48H63N5O10 and a molecular weight of 870.06 g/mol. Its IUPAC name is tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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-hydroxypropyl)-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 CID71227901
Molecular FormulaC48H63N5O10
Molecular Weight870.06 g/mol
Exact Mass869.46
IUPAC Nametert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2ccc(CN3C(=O)N(CCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C48H63N5O10/c1-45(2,3)61-42(56)52(43(57)62-46(4,5)6)40-34-27-33(23-24-35(34)53(49-40)44(58)63-47(7,8)9)30-51-37(29-32-21-16-13-17-22-32)39-38(59-48(10,11)60-39)36(28-31-19-14-12-15-20-31)50(41(51)55)25-18-26-54/h12-17,19-24,27,36-39,54H,18,25-26,28-30H2,1-11H3/t36-,37-,38+,39+/m1/s1
InChIKeyBOPDULORTXFTCS-AJWAGCPHSA-N
XLogP8.86
TPSA162.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.06
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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-hydroxypropyl)-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-hydroxypropyl)-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 71227901) is tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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-hydroxypropyl)-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-hydroxypropyl)-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 CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2ccc(CN3C(=O)N(CCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)cc12.
What is the InChIKey of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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 BOPDULORTXFTCS-AJWAGCPHSA-N. The full InChI is InChI=1S/C48H63N5O10/c1-45(2,3)61-42(56)52(43(57)62-46(4,5)6)40-34-27-33(23-24-35(34)53(49-40)44(58)63-47(7,8)9)30-51-37(29-32-21-16-13-17-22-32)39-38(59-48(10,11)60-39)36(28-31-19-14-12-15-20-31)50(41(51)55)25-18-26-54/h12-17,19-24,27,36-39,54H,18,25-26,28-30H2,1-11H3/t36-,37-,38+,39+/m1/s1.
What are the key properties of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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-hydroxypropyl)-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 870.06 g/mol, XLogP of 8.86, 10 rotatable bonds, 1 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-(3-hydroxypropyl)-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 71227901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).