N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide

C26H36N6O5 — CID 3178787

IUPACN-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide
SMILESCCCCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C26H36N6O5/c1-7-8-11-20(25(34)27-26(2,3)4)31(16-19-10-9-14-37-19)23(33)17-32-29-24(28-30-32)18-12-13-21(35-5)22(15-18)36-6/h9-10,12-15,20H,7-8,11,16-17H2,1-6H3,(H,27,34)
InChIKeyBALXEPSTNOKTHA-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.45
Rot. Bonds12

About N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide

N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide (PubChem CID 3178787) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide
PubChem CID3178787
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC NameN-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide
SMILESCCCCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C26H36N6O5/c1-7-8-11-20(25(34)27-26(2,3)4)31(16-19-10-9-14-37-19)23(33)17-32-29-24(28-30-32)18-12-13-21(35-5)22(15-18)36-6/h9-10,12-15,20H,7-8,11,16-17H2,1-6H3,(H,27,34)
InChIKeyBALXEPSTNOKTHA-UHFFFAOYSA-N
XLogP3.45
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide
CID 3179455
2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide
CID 3178740
N-tert-butyl-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]pentanamide
CID 3178752
N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide
CID 23795781
N-tert-butyl-2-[cyclopentyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]hexanamide
CID 3178778
N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide
CID 3174627
N-tert-butyl-2-(furan-2-yl)-2-[furan-2-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 3179083
N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide
CID 3174791
N-tert-butyl-2-[furan-2-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 3178967
(2R)-N-tert-butyl-2-[cyclopentyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide
CID 40581001
(2S)-N-tert-butyl-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-methoxyphenyl)acetamide
CID 25310787
N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide
CID 3174629

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide (CID 3178787) is N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide is CCCCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide?
The InChIKey is BALXEPSTNOKTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-7-8-11-20(25(34)27-26(2,3)4)31(16-19-10-9-14-37-19)23(33)17-32-29-24(28-30-32)18-12-13-21(35-5)22(15-18)36-6/h9-10,12-15,20H,7-8,11,16-17H2,1-6H3,(H,27,34).
What are the key properties of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide?
N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide has a molecular weight of 512.61 g/mol, XLogP of 3.45, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide is sourced from PubChem (CID 3178787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).