tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate

C42H52N14O6 — CID 129066955

IUPACtert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CC(CC(C)(C)OC(=O)N3CC[C@@H](c5cc(Nc6cc7n(n6)CCOC7)c6ncnn6c5)C3)OC4)c3ncnn3c2)C1
InChIInChI=1S/C42H52N14O6/c1-41(2,3)61-39(57)51-8-6-26(17-51)28-13-34(38-44-25-46-56(38)19-28)48-36-15-31-23-60-32(21-54(31)50-36)16-42(4,5)62-40(58)52-9-7-27(18-52)29-12-33(37-43-24-45-55(37)20-29)47-35-14-30-22-59-11-10-53(30)49-35/h12-15,19-20,24-27,32H,6-11,16-18,21-23H2,1-5H3,(H,47,49)(H,48,50)/t26-,27+,32?/m0/s1
InChIKeyCBLGKPMBPOGVAX-YEOOOGFDSA-N
MW848.97 g/mol
LogP5.60
Rot. Bonds9

About tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate (PubChem CID 129066955) has the molecular formula C42H52N14O6 and a molecular weight of 848.97 g/mol. Its IUPAC name is tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
PubChem CID129066955
Molecular FormulaC42H52N14O6
Molecular Weight848.97 g/mol
Exact Mass848.42
IUPAC Nametert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CC(CC(C)(C)OC(=O)N3CC[C@@H](c5cc(Nc6cc7n(n6)CCOC7)c6ncnn6c5)C3)OC4)c3ncnn3c2)C1
InChIInChI=1S/C42H52N14O6/c1-41(2,3)61-39(57)51-8-6-26(17-51)28-13-34(38-44-25-46-56(38)19-28)48-36-15-31-23-60-32(21-54(31)50-36)16-42(4,5)62-40(58)52-9-7-27(18-52)29-12-33(37-43-24-45-55(37)20-29)47-35-14-30-22-59-11-10-53(30)49-35/h12-15,19-20,24-27,32H,6-11,16-18,21-23H2,1-5H3,(H,47,49)(H,48,50)/t26-,27+,32?/m0/s1
InChIKeyCBLGKPMBPOGVAX-YEOOOGFDSA-N
XLogP5.60
TPSA197.62 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.97
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate (CID 129066955) is tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CC(CC(C)(C)OC(=O)N3CC[C@@H](c5cc(Nc6cc7n(n6)CCOC7)c6ncnn6c5)C3)OC4)c3ncnn3c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?
The InChIKey is CBLGKPMBPOGVAX-YEOOOGFDSA-N. The full InChI is InChI=1S/C42H52N14O6/c1-41(2,3)61-39(57)51-8-6-26(17-51)28-13-34(38-44-25-46-56(38)19-28)48-36-15-31-23-60-32(21-54(31)50-36)16-42(4,5)62-40(58)52-9-7-27(18-52)29-12-33(37-43-24-45-55(37)20-29)47-35-14-30-22-59-11-10-53(30)49-35/h12-15,19-20,24-27,32H,6-11,16-18,21-23H2,1-5H3,(H,47,49)(H,48,50)/t26-,27+,32?/m0/s1.
What are the key properties of tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 848.97 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[8-[[6-[2-[(3S)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonyl]oxy-2-methylpropyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129066955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).