tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate

C38H43N7O2 — CID 134274885

IUPACtert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C38H43N7O2/c1-38(2,3)47-37(46)43-24-30-13-15-31(16-14-30)32-17-18-36(42-25-32)29-45(28-35-12-6-9-21-41-35)23-22-44(26-33-10-4-7-19-39-33)27-34-11-5-8-20-40-34/h4-21,25H,22-24,26-29H2,1-3H3,(H,43,46)
InChIKeyHSTCSLXVLHUWHV-UHFFFAOYSA-N
MW629.81 g/mol
LogP6.66
Rot. Bonds14

About tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate (PubChem CID 134274885) has the molecular formula C38H43N7O2 and a molecular weight of 629.81 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate
PubChem CID134274885
Molecular FormulaC38H43N7O2
Molecular Weight629.81 g/mol
Exact Mass629.35
IUPAC Nametert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C38H43N7O2/c1-38(2,3)47-37(46)43-24-30-13-15-31(16-14-30)32-17-18-36(42-25-32)29-45(28-35-12-6-9-21-41-35)23-22-44(26-33-10-4-7-19-39-33)27-34-11-5-8-20-40-34/h4-21,25H,22-24,26-29H2,1-3H3,(H,43,46)
InChIKeyHSTCSLXVLHUWHV-UHFFFAOYSA-N
XLogP6.66
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate (CID 134274885) is tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate?
The InChIKey is HSTCSLXVLHUWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N7O2/c1-38(2,3)47-37(46)43-24-30-13-15-31(16-14-30)32-17-18-36(42-25-32)29-45(28-35-12-6-9-21-41-35)23-22-44(26-33-10-4-7-19-39-33)27-34-11-5-8-20-40-34/h4-21,25H,22-24,26-29H2,1-3H3,(H,43,46).
What are the key properties of tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate has a molecular weight of 629.81 g/mol, XLogP of 6.66, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate is sourced from PubChem (CID 134274885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).