[[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C42H54F2N5O11P — CID 155189291

IUPAC[[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc2[nH]1)CC3
InChIInChI=1S/C42H54F2N5O11P/c1-23(2)28(16-17-33(45)50)47-36(52)32-20-25-11-9-10-24-12-14-30(37(53)49(32)34(24)25)48-35(51)31-19-26-18-27(13-15-29(26)46-31)42(43,44)61(56,59-21-57-38(54)40(3,4)5)60-22-58-39(55)41(6,7)8/h9-11,13,15,18-19,23,28,30,32,46H,12,14,16-17,20-22H2,1-8H3,(H2,45,50)(H,47,52)(H,48,51)/t28-,30-,32-/m0/s1
InChIKeyIVEHRJVWNZCIBG-LVCXIWIQSA-N
MW873.89 g/mol
LogP5.95
Rot. Bonds16

About [[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 155189291) has the molecular formula C42H54F2N5O11P and a molecular weight of 873.89 g/mol. Its IUPAC name is [[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID155189291
Molecular FormulaC42H54F2N5O11P
Molecular Weight873.89 g/mol
Exact Mass873.35
IUPAC Name[[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc2[nH]1)CC3
InChIInChI=1S/C42H54F2N5O11P/c1-23(2)28(16-17-33(45)50)47-36(52)32-20-25-11-9-10-24-12-14-30(37(53)49(32)34(24)25)48-35(51)31-19-26-18-27(13-15-29(26)46-31)42(43,44)61(56,59-21-57-38(54)40(3,4)5)60-22-58-39(55)41(6,7)8/h9-11,13,15,18-19,23,28,30,32,46H,12,14,16-17,20-22H2,1-8H3,(H2,45,50)(H,47,52)(H,48,51)/t28-,30-,32-/m0/s1
InChIKeyIVEHRJVWNZCIBG-LVCXIWIQSA-N
XLogP5.95
TPSA225.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.89
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 155189291) is [[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc2[nH]1)CC3.
What is the InChIKey of [[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is IVEHRJVWNZCIBG-LVCXIWIQSA-N. The full InChI is InChI=1S/C42H54F2N5O11P/c1-23(2)28(16-17-33(45)50)47-36(52)32-20-25-11-9-10-24-12-14-30(37(53)49(32)34(24)25)48-35(51)31-19-26-18-27(13-15-29(26)46-31)42(43,44)61(56,59-21-57-38(54)40(3,4)5)60-22-58-39(55)41(6,7)8/h9-11,13,15,18-19,23,28,30,32,46H,12,14,16-17,20-22H2,1-8H3,(H2,45,50)(H,47,52)(H,48,51)/t28-,30-,32-/m0/s1.
What are the key properties of [[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 873.89 g/mol, XLogP of 5.95, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 155189291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).