tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate

C30H42N4O8 — CID 58567101

IUPACtert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)CN(CCN(CC(=O)OC)Cc1cccc(C(=O)OC(C)(C)C)n1)Cc1cccc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H42N4O8/c1-29(2,3)41-27(37)23-13-9-11-21(31-23)17-33(19-25(35)39-7)15-16-34(20-26(36)40-8)18-22-12-10-14-24(32-22)28(38)42-30(4,5)6/h9-14H,15-20H2,1-8H3
InChIKeyOPKODGUWLJJKIW-UHFFFAOYSA-N
MW586.69 g/mol
LogP3.04
Rot. Bonds13

About tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate

tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 58567101) has the molecular formula C30H42N4O8 and a molecular weight of 586.69 g/mol. Its IUPAC name is tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
PubChem CID58567101
Molecular FormulaC30H42N4O8
Molecular Weight586.69 g/mol
Exact Mass586.30
IUPAC Nametert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)CN(CCN(CC(=O)OC)Cc1cccc(C(=O)OC(C)(C)C)n1)Cc1cccc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H42N4O8/c1-29(2,3)41-27(37)23-13-9-11-21(31-23)17-33(19-25(35)39-7)15-16-34(20-26(36)40-8)18-22-12-10-14-24(32-22)28(38)42-30(4,5)6/h9-14H,15-20H2,1-8H3
InChIKeyOPKODGUWLJJKIW-UHFFFAOYSA-N
XLogP3.04
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (CID 58567101) is tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate is COC(=O)CN(CCN(CC(=O)OC)Cc1cccc(C(=O)OC(C)(C)C)n1)Cc1cccc(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is OPKODGUWLJJKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O8/c1-29(2,3)41-27(37)23-13-9-11-21(31-23)17-33(19-25(35)39-7)15-16-34(20-26(36)40-8)18-22-12-10-14-24(32-22)28(38)42-30(4,5)6/h9-14H,15-20H2,1-8H3.
What are the key properties of tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 3.04, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58567101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).