[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C40H46F2N6O7 — CID 56943877

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C40H46F2N6O7/c1-39(2,3)54-37(51)44-16-10-9-13-32(46-38(52)55-40(4,5)6)35(50)53-22-26-18-29(41)30(42)19-27(26)23-14-15-31-28(17-23)33(47-36(43)45-31)34(49)48-20-24-11-7-8-12-25(24)21-48/h7-8,11-12,14-15,17-19,32H,9-10,13,16,20-22H2,1-6H3,(H,44,51)(H,46,52)(H2,43,45,47)/t32-/m0/s1
InChIKeyIJWBDEMXOXYXAG-YTTGMZPUSA-N
MW760.84 g/mol
LogP6.94
Rot. Bonds11

About [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 56943877) has the molecular formula C40H46F2N6O7 and a molecular weight of 760.84 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID56943877
Molecular FormulaC40H46F2N6O7
Molecular Weight760.84 g/mol
Exact Mass760.34
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C40H46F2N6O7/c1-39(2,3)54-37(51)44-16-10-9-13-32(46-38(52)55-40(4,5)6)35(50)53-22-26-18-29(41)30(42)19-27(26)23-14-15-31-28(17-23)33(47-36(43)45-31)34(49)48-20-24-11-7-8-12-25(24)21-48/h7-8,11-12,14-15,17-19,32H,9-10,13,16,20-22H2,1-6H3,(H,44,51)(H,46,52)(H2,43,45,47)/t32-/m0/s1
InChIKeyIJWBDEMXOXYXAG-YTTGMZPUSA-N
XLogP6.94
TPSA175.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 56943877) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is IJWBDEMXOXYXAG-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H46F2N6O7/c1-39(2,3)54-37(51)44-16-10-9-13-32(46-38(52)55-40(4,5)6)35(50)53-22-26-18-29(41)30(42)19-27(26)23-14-15-31-28(17-23)33(47-36(43)45-31)34(49)48-20-24-11-7-8-12-25(24)21-48/h7-8,11-12,14-15,17-19,32H,9-10,13,16,20-22H2,1-6H3,(H,44,51)(H,46,52)(H2,43,45,47)/t32-/m0/s1.
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 760.84 g/mol, XLogP of 6.94, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 56943877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).