tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C36H50N4O4 — CID 164817450

IUPACtert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCc2c1cccc2N1CC2CN(c3cccc4c3CCC[C@H]4NC(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C36H50N4O4/c1-35(2,3)43-33(41)37-29-15-7-13-27-25(29)11-9-17-31(27)39-19-23-21-40(22-24(23)20-39)32-18-10-12-26-28(32)14-8-16-30(26)38-34(42)44-36(4,5)6/h9-12,17-18,23-24,29-30H,7-8,13-16,19-22H2,1-6H3,(H,37,41)(H,38,42)/t23?,24?,29-,30-/m1/s1
InChIKeyGMSYNKGBAOAPDV-WDTPKOOYSA-N
MW602.82 g/mol
LogP7.06
Rot. Bonds4

About tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 164817450) has the molecular formula C36H50N4O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID164817450
Molecular FormulaC36H50N4O4
Molecular Weight602.82 g/mol
Exact Mass602.38
IUPAC Nametert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCc2c1cccc2N1CC2CN(c3cccc4c3CCC[C@H]4NC(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C36H50N4O4/c1-35(2,3)43-33(41)37-29-15-7-13-27-25(29)11-9-17-31(27)39-19-23-21-40(22-24(23)20-39)32-18-10-12-26-28(32)14-8-16-30(26)38-34(42)44-36(4,5)6/h9-12,17-18,23-24,29-30H,7-8,13-16,19-22H2,1-6H3,(H,37,41)(H,38,42)/t23?,24?,29-,30-/m1/s1
InChIKeyGMSYNKGBAOAPDV-WDTPKOOYSA-N
XLogP7.06
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 164817450) is tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCc2c1cccc2N1CC2CN(c3cccc4c3CCC[C@H]4NC(=O)OC(C)(C)C)CC2C1.
What is the InChIKey of tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is GMSYNKGBAOAPDV-WDTPKOOYSA-N. The full InChI is InChI=1S/C36H50N4O4/c1-35(2,3)43-33(41)37-29-15-7-13-27-25(29)11-9-17-31(27)39-19-23-21-40(22-24(23)20-39)32-18-10-12-26-28(32)14-8-16-30(26)38-34(42)44-36(4,5)6/h9-12,17-18,23-24,29-30H,7-8,13-16,19-22H2,1-6H3,(H,37,41)(H,38,42)/t23?,24?,29-,30-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 602.82 g/mol, XLogP of 7.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 164817450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).