tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate

C35H43N7O3 — CID 134274812

IUPACtert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C35H43N7O3/c1-35(2,3)45-34(44)39-21-17-28-13-15-29(16-14-28)40-33(43)27-42(26-32-12-6-9-20-38-32)23-22-41(24-30-10-4-7-18-36-30)25-31-11-5-8-19-37-31/h4-16,18-20H,17,21-27H2,1-3H3,(H,39,44)(H,40,43)
InChIKeyYANQTPRFLDGORW-UHFFFAOYSA-N
MW609.78 g/mol
LogP5.08
Rot. Bonds15

About tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate (PubChem CID 134274812) has the molecular formula C35H43N7O3 and a molecular weight of 609.78 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate
PubChem CID134274812
Molecular FormulaC35H43N7O3
Molecular Weight609.78 g/mol
Exact Mass609.34
IUPAC Nametert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C35H43N7O3/c1-35(2,3)45-34(44)39-21-17-28-13-15-29(16-14-28)40-33(43)27-42(26-32-12-6-9-20-38-32)23-22-41(24-30-10-4-7-18-36-30)25-31-11-5-8-19-37-31/h4-16,18-20H,17,21-27H2,1-3H3,(H,39,44)(H,40,43)
InChIKeyYANQTPRFLDGORW-UHFFFAOYSA-N
XLogP5.08
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate (CID 134274812) is tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate?
The InChIKey is YANQTPRFLDGORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O3/c1-35(2,3)45-34(44)39-21-17-28-13-15-29(16-14-28)40-33(43)27-42(26-32-12-6-9-20-38-32)23-22-41(24-30-10-4-7-18-36-30)25-31-11-5-8-19-37-31/h4-16,18-20H,17,21-27H2,1-3H3,(H,39,44)(H,40,43).
What are the key properties of tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate has a molecular weight of 609.78 g/mol, XLogP of 5.08, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 134274812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).