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

C31H44N4O7 — CID 58567043

IUPACtert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
SMILESCC(=O)N(CCN(Cc1cccc(C(=O)OC(C)(C)C)n1)C(=O)OC(C)(C)C)Cc1cccc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C31H44N4O7/c1-21(36)34(19-22-13-11-15-24(32-22)26(37)40-29(2,3)4)17-18-35(28(39)42-31(8,9)10)20-23-14-12-16-25(33-23)27(38)41-30(5,6)7/h11-16H,17-20H2,1-10H3
InChIKeyZORKSRZRIYFDIH-UHFFFAOYSA-N
MW584.71 g/mol
LogP5.17
Rot. Bonds9

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

tert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 58567043) has the molecular formula C31H44N4O7 and a molecular weight of 584.71 g/mol. Its IUPAC name is tert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
PubChem CID58567043
Molecular FormulaC31H44N4O7
Molecular Weight584.71 g/mol
Exact Mass584.32
IUPAC Nametert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
SMILESCC(=O)N(CCN(Cc1cccc(C(=O)OC(C)(C)C)n1)C(=O)OC(C)(C)C)Cc1cccc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C31H44N4O7/c1-21(36)34(19-22-13-11-15-24(32-22)26(37)40-29(2,3)4)17-18-35(28(39)42-31(8,9)10)20-23-14-12-16-25(33-23)27(38)41-30(5,6)7/h11-16H,17-20H2,1-10H3
InChIKeyZORKSRZRIYFDIH-UHFFFAOYSA-N
XLogP5.17
TPSA128.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[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-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (CID 58567043) is tert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[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-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate is CC(=O)N(CCN(Cc1cccc(C(=O)OC(C)(C)C)n1)C(=O)OC(C)(C)C)Cc1cccc(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is ZORKSRZRIYFDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O7/c1-21(36)34(19-22-13-11-15-24(32-22)26(37)40-29(2,3)4)17-18-35(28(39)42-31(8,9)10)20-23-14-12-16-25(33-23)27(38)41-30(5,6)7/h11-16H,17-20H2,1-10H3.
What are the key properties of tert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
tert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 584.71 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58567043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).