tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C44H63N9O9 — CID 102078912

IUPACtert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cccc(-c2nn(-c3cccc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n3)cc2-c2cn(CCCO)nn2)n1
InChIInChI=1S/C44H63N9O9/c1-41(2,3)59-36(55)26-50(27-37(56)60-42(4,5)6)22-30-16-13-18-33(45-30)40-32(34-25-52(49-47-34)20-15-21-54)24-53(48-40)35-19-14-17-31(46-35)23-51(28-38(57)61-43(7,8)9)29-39(58)62-44(10,11)12/h13-14,16-19,24-25,54H,15,20-23,26-29H2,1-12H3
InChIKeyLBDBSGKKVLBLQK-UHFFFAOYSA-N
MW862.04 g/mol
LogP4.94
Rot. Bonds18

About tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 102078912) has the molecular formula C44H63N9O9 and a molecular weight of 862.04 g/mol. Its IUPAC name is tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID102078912
Molecular FormulaC44H63N9O9
Molecular Weight862.04 g/mol
Exact Mass861.47
IUPAC Nametert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cccc(-c2nn(-c3cccc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n3)cc2-c2cn(CCCO)nn2)n1
InChIInChI=1S/C44H63N9O9/c1-41(2,3)59-36(55)26-50(27-37(56)60-42(4,5)6)22-30-16-13-18-33(45-30)40-32(34-25-52(49-47-34)20-15-21-54)24-53(48-40)35-19-14-17-31(46-35)23-51(28-38(57)61-43(7,8)9)29-39(58)62-44(10,11)12/h13-14,16-19,24-25,54H,15,20-23,26-29H2,1-12H3
InChIKeyLBDBSGKKVLBLQK-UHFFFAOYSA-N
XLogP4.94
TPSA206.22 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.04
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 102078912) is tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cccc(-c2nn(-c3cccc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n3)cc2-c2cn(CCCO)nn2)n1.
What is the InChIKey of tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is LBDBSGKKVLBLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63N9O9/c1-41(2,3)59-36(55)26-50(27-37(56)60-42(4,5)6)22-30-16-13-18-33(45-30)40-32(34-25-52(49-47-34)20-15-21-54)24-53(48-40)35-19-14-17-31(46-35)23-51(28-38(57)61-43(7,8)9)29-39(58)62-44(10,11)12/h13-14,16-19,24-25,54H,15,20-23,26-29H2,1-12H3.
What are the key properties of tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 862.04 g/mol, XLogP of 4.94, 18 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[1-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-4-[1-(3-hydroxypropyl)triazol-4-yl]pyrazol-3-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 102078912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).