1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate

C29H34F6N4O8 — CID 59548960

IUPAC1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCC(C)OC(=O)OC(C)OC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C29H34F6N4O8/c1-14(2)44-27(43)46-15(3)45-24(41)23-21-13-38(7-8-39(21)25(37-23)29(33,34)35)22(40)11-17(36-26(42)47-28(4,5)6)9-16-10-19(31)20(32)12-18(16)30/h10,12,14-15,17H,7-9,11,13H2,1-6H3,(H,36,42)/t15?,17-/m1/s1
InChIKeyLHAVKQIGCAXVMO-OMOCHNIRSA-N
MW680.60 g/mol
LogP5.25
Rot. Bonds9

About 1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate

1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (PubChem CID 59548960) has the molecular formula C29H34F6N4O8 and a molecular weight of 680.60 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

Molecular Properties

Compound Name1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
PubChem CID59548960
Molecular FormulaC29H34F6N4O8
Molecular Weight680.60 g/mol
Exact Mass680.23
IUPAC Name1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCC(C)OC(=O)OC(C)OC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C29H34F6N4O8/c1-14(2)44-27(43)46-15(3)45-24(41)23-21-13-38(7-8-39(21)25(37-23)29(33,34)35)22(40)11-17(36-26(42)47-28(4,5)6)9-16-10-19(31)20(32)12-18(16)30/h10,12,14-15,17H,7-9,11,13H2,1-6H3,(H,36,42)/t15?,17-/m1/s1
InChIKeyLHAVKQIGCAXVMO-OMOCHNIRSA-N
XLogP5.25
TPSA138.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (CID 59548960) is 1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate.
What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate is CC(C)OC(=O)OC(C)OC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2.
What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The InChIKey is LHAVKQIGCAXVMO-OMOCHNIRSA-N. The full InChI is InChI=1S/C29H34F6N4O8/c1-14(2)44-27(43)46-15(3)45-24(41)23-21-13-38(7-8-39(21)25(37-23)29(33,34)35)22(40)11-17(36-26(42)47-28(4,5)6)9-16-10-19(31)20(32)12-18(16)30/h10,12,14-15,17H,7-9,11,13H2,1-6H3,(H,36,42)/t15?,17-/m1/s1.
What are the key properties of 1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate has a molecular weight of 680.60 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxycarbonyloxyethyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate is sourced from PubChem (CID 59548960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).