tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate

C32H51N7O2 — CID 21084516

IUPACtert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate
SMILESCCCN(CCC)CCCC(Cc1ccc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H51N7O2/c1-7-19-38(20-8-2)21-9-10-28(37-31(40)41-32(4,5)6)22-26-11-13-27(14-12-26)23-39(24-29-33-15-16-34-29)25(3)30-35-17-18-36-30/h11-18,25,28H,7-10,19-24H2,1-6H3,(H,33,34)(H,35,36)(H,37,40)
InChIKeyBQKTZFXKJYOURL-UHFFFAOYSA-N
MW565.81 g/mol
LogP6.23
Rot. Bonds17

About tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate

tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate (PubChem CID 21084516) has the molecular formula C32H51N7O2 and a molecular weight of 565.81 g/mol. Its IUPAC name is tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate
PubChem CID21084516
Molecular FormulaC32H51N7O2
Molecular Weight565.81 g/mol
Exact Mass565.41
IUPAC Nametert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate
SMILESCCCN(CCC)CCCC(Cc1ccc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H51N7O2/c1-7-19-38(20-8-2)21-9-10-28(37-31(40)41-32(4,5)6)22-26-11-13-27(14-12-26)23-39(24-29-33-15-16-34-29)25(3)30-35-17-18-36-30/h11-18,25,28H,7-10,19-24H2,1-6H3,(H,33,34)(H,35,36)(H,37,40)
InChIKeyBQKTZFXKJYOURL-UHFFFAOYSA-N
XLogP6.23
TPSA102.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.81
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine
CID 23155511
tert-butyl N-[1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-5-(dipropylamino)pentan-2-yl]carbamate
CID 66941388
4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine
CID 21084435
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate
CID 141036536
tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[1-(1H-imidazol-2-yl)ethyl]carbamate
CID 67103342
2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole
CID 90249442
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine
CID 23079176
tert-butyl N-[1-(4-methoxyphenyl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]carbamate
CID 137280112
tert-butyl N-[(2R)-5-[2-(diethylamino)ethylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
CID 69432216
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate (CID 21084516) is tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate is CCCN(CCC)CCCC(Cc1ccc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate?
The InChIKey is BQKTZFXKJYOURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N7O2/c1-7-19-38(20-8-2)21-9-10-28(37-31(40)41-32(4,5)6)22-26-11-13-27(14-12-26)23-39(24-29-33-15-16-34-29)25(3)30-35-17-18-36-30/h11-18,25,28H,7-10,19-24H2,1-6H3,(H,33,34)(H,35,36)(H,37,40).
What are the key properties of tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate?
tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate has a molecular weight of 565.81 g/mol, XLogP of 6.23, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate is sourced from PubChem (CID 21084516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).