tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate

C38H47FN4O3 — CID 10794022

IUPACtert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCN(Cc1ccccc1)Cc1cccc(CN(Cc2ccccc2)Cc2cccc(F)c2)n1
InChIInChI=1S/C38H47FN4O3/c1-38(2,3)46-37(45)43(21-12-24-44)23-22-41(26-31-13-6-4-7-14-31)29-35-19-11-20-36(40-35)30-42(27-32-15-8-5-9-16-32)28-33-17-10-18-34(39)25-33/h4-11,13-20,25,44H,12,21-24,26-30H2,1-3H3
InChIKeySQQNREWSYRYCMR-UHFFFAOYSA-N
MW626.82 g/mol
LogP7.04
Rot. Bonds16

About tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate

tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate (PubChem CID 10794022) has the molecular formula C38H47FN4O3 and a molecular weight of 626.82 g/mol. Its IUPAC name is tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate
PubChem CID10794022
Molecular FormulaC38H47FN4O3
Molecular Weight626.82 g/mol
Exact Mass626.36
IUPAC Nametert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCN(Cc1ccccc1)Cc1cccc(CN(Cc2ccccc2)Cc2cccc(F)c2)n1
InChIInChI=1S/C38H47FN4O3/c1-38(2,3)46-37(45)43(21-12-24-44)23-22-41(26-31-13-6-4-7-14-31)29-35-19-11-20-36(40-35)30-42(27-32-15-8-5-9-16-32)28-33-17-10-18-34(39)25-33/h4-11,13-20,25,44H,12,21-24,26-30H2,1-3H3
InChIKeySQQNREWSYRYCMR-UHFFFAOYSA-N
XLogP7.04
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate with MolForge

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Related Compounds

tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol
CID 10602110
tert-butyl N-[(3-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 166513805
2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid
CID 142825367
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 156839816
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl N-[[4-[(3-fluorophenyl)methoxymethyl]phenyl]methyl]-N-(2-nitrosoethyl)carbamate
CID 123792278

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate (CID 10794022) is tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate is CC(C)(C)OC(=O)N(CCCO)CCN(Cc1ccccc1)Cc1cccc(CN(Cc2ccccc2)Cc2cccc(F)c2)n1.
What is the InChIKey of tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate?
The InChIKey is SQQNREWSYRYCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN4O3/c1-38(2,3)46-37(45)43(21-12-24-44)23-22-41(26-31-13-6-4-7-14-31)29-35-19-11-20-36(40-35)30-42(27-32-15-8-5-9-16-32)28-33-17-10-18-34(39)25-33/h4-11,13-20,25,44H,12,21-24,26-30H2,1-3H3.
What are the key properties of tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate?
tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate has a molecular weight of 626.82 g/mol, XLogP of 7.04, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[benzyl-[[6-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]-N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 10794022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).