tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate

C35H43N3O7 — CID 172907732

IUPACtert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)cc1N1c2ccc(C)cc2[C@@]2(c3cc(NC(=O)OC(C)(C)C)ccc3OC)CCO[C@@H]12
InChIInChI=1S/C35H43N3O7/c1-21-10-13-26-24(18-21)35(25-19-22(11-14-28(25)41-8)36-31(39)44-33(2,3)4)16-17-43-30(35)38(26)27-20-23(12-15-29(27)42-9)37-32(40)45-34(5,6)7/h10-15,18-20,30H,16-17H2,1-9H3,(H,36,39)(H,37,40)/t30-,35-/m1/s1
InChIKeyJGXPIOIDDPEYPI-QTQRRKOQSA-N
MW617.74 g/mol
LogP7.89
Rot. Bonds6

About tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate

tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate (PubChem CID 172907732) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate
PubChem CID172907732
Molecular FormulaC35H43N3O7
Molecular Weight617.74 g/mol
Exact Mass617.31
IUPAC Nametert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)cc1N1c2ccc(C)cc2[C@@]2(c3cc(NC(=O)OC(C)(C)C)ccc3OC)CCO[C@@H]12
InChIInChI=1S/C35H43N3O7/c1-21-10-13-26-24(18-21)35(25-19-22(11-14-28(25)41-8)36-31(39)44-33(2,3)4)16-17-43-30(35)38(26)27-20-23(12-15-29(27)42-9)37-32(40)45-34(5,6)7/h10-15,18-20,30H,16-17H2,1-9H3,(H,36,39)(H,37,40)/t30-,35-/m1/s1
InChIKeyJGXPIOIDDPEYPI-QTQRRKOQSA-N
XLogP7.89
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate (CID 172907732) is tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate is COc1ccc(NC(=O)OC(C)(C)C)cc1N1c2ccc(C)cc2[C@@]2(c3cc(NC(=O)OC(C)(C)C)ccc3OC)CCO[C@@H]12.
What is the InChIKey of tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate?
The InChIKey is JGXPIOIDDPEYPI-QTQRRKOQSA-N. The full InChI is InChI=1S/C35H43N3O7/c1-21-10-13-26-24(18-21)35(25-19-22(11-14-28(25)41-8)36-31(39)44-33(2,3)4)16-17-43-30(35)38(26)27-20-23(12-15-29(27)42-9)37-32(40)45-34(5,6)7/h10-15,18-20,30H,16-17H2,1-9H3,(H,36,39)(H,37,40)/t30-,35-/m1/s1.
What are the key properties of tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate?
tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate has a molecular weight of 617.74 g/mol, XLogP of 7.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3aR,8bR)-8b-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methyl-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 172907732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).