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

C30H42N4O7 — CID 58567064

IUPACtert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)CN(CCN(CC(C)=O)Cc1cccc(C(=O)OC(C)(C)C)n1)Cc1cccc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H42N4O7/c1-21(35)17-33(18-22-11-9-13-24(31-22)27(37)40-29(2,3)4)15-16-34(20-26(36)39-8)19-23-12-10-14-25(32-23)28(38)41-30(5,6)7/h9-14H,15-20H2,1-8H3
InChIKeyLSXAEHQJGXXMDJ-UHFFFAOYSA-N
MW570.69 g/mol
LogP3.45
Rot. Bonds13

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

tert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate (PubChem CID 58567064) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate
PubChem CID58567064
Molecular FormulaC30H42N4O7
Molecular Weight570.69 g/mol
Exact Mass570.31
IUPAC Nametert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)CN(CCN(CC(C)=O)Cc1cccc(C(=O)OC(C)(C)C)n1)Cc1cccc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H42N4O7/c1-21(35)17-33(18-22-11-9-13-24(31-22)27(37)40-29(2,3)4)15-16-34(20-26(36)39-8)19-23-12-10-14-25(32-23)28(38)41-30(5,6)7/h9-14H,15-20H2,1-8H3
InChIKeyLSXAEHQJGXXMDJ-UHFFFAOYSA-N
XLogP3.45
TPSA128.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate (CID 58567064) is tert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate is COC(=O)CN(CCN(CC(C)=O)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-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate?
The InChIKey is LSXAEHQJGXXMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-21(35)17-33(18-22-11-9-13-24(31-22)27(37)40-29(2,3)4)15-16-34(20-26(36)39-8)19-23-12-10-14-25(32-23)28(38)41-30(5,6)7/h9-14H,15-20H2,1-8H3.
What are the key properties of tert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate?
tert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 3.45, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58567064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).