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

C32H38N6O2 — CID 134274952

IUPACtert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NCc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C32H38N6O2/c1-32(2,3)40-31(39)35-19-16-25-10-13-27(14-11-25)36-20-26-12-15-30(37-21-26)24-38(22-28-8-4-6-17-33-28)23-29-9-5-7-18-34-29/h4-15,17-18,21,36H,16,19-20,22-24H2,1-3H3,(H,35,39)
InChIKeyZZPAHSNJTONIHI-UHFFFAOYSA-N
MW538.70 g/mol
LogP5.75
Rot. Bonds12

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

tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate (PubChem CID 134274952) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate
PubChem CID134274952
Molecular FormulaC32H38N6O2
Molecular Weight538.70 g/mol
Exact Mass538.31
IUPAC Nametert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NCc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C32H38N6O2/c1-32(2,3)40-31(39)35-19-16-25-10-13-27(14-11-25)36-20-26-12-15-30(37-21-26)24-38(22-28-8-4-6-17-33-28)23-29-9-5-7-18-34-29/h4-15,17-18,21,36H,16,19-20,22-24H2,1-3H3,(H,35,39)
InChIKeyZZPAHSNJTONIHI-UHFFFAOYSA-N
XLogP5.75
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[(2S)-1-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride
CID 155543897
2-amino-N-[2-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-2-oxoethyl]acetamide;hydrochloride
CID 155546976
Methyl 2-[[2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]acetyl]amino]acetate
CID 155554906
methyl (2R)-2-[[(2R)-2-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]propanoyl]amino]propanoate
CID 155564035
(2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride
CID 155565158
(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-carbamic acid tert-butyl ester
CID 11754151
(2R)-2-amino-N-[(2R)-1-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]propanamide;hydrochloride
CID 91668304
methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
CID 118001061
Methyl N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]carbamate
CID 3503413
methyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate
CID 4070060
N-(4-ethylphenyl)-N'-[2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylethyl]ethanediamide
CID 16017565
N-[2-(4-Benzylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]-N'-(4-methylphenyl)ethanediamide
CID 16017573

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate (CID 134274952) is tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(NCc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate?
The InChIKey is ZZPAHSNJTONIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-32(2,3)40-31(39)35-19-16-25-10-13-27(14-11-25)36-20-26-12-15-30(37-21-26)24-38(22-28-8-4-6-17-33-28)23-29-9-5-7-18-34-29/h4-15,17-18,21,36H,16,19-20,22-24H2,1-3H3,(H,35,39).
What are the key properties of tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate has a molecular weight of 538.70 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 134274952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).