2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide

C26H36N6O5 — CID 3179455

IUPAC2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide
SMILESCCCC(C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C26H36N6O5/c1-6-8-21(26(34)27-13-12-18(2)3)31(16-20-9-7-14-37-20)24(33)17-32-29-25(28-30-32)19-10-11-22(35-4)23(15-19)36-5/h7,9-11,14-15,18,21H,6,8,12-13,16-17H2,1-5H3,(H,27,34)
InChIKeyAAPBTLWIIVCMTC-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.31
Rot. Bonds14

About 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide

2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide (PubChem CID 3179455) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide.

Molecular Properties

Compound Name2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide
PubChem CID3179455
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide
SMILESCCCC(C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C26H36N6O5/c1-6-8-21(26(34)27-13-12-18(2)3)31(16-20-9-7-14-37-20)24(33)17-32-29-25(28-30-32)19-10-11-22(35-4)23(15-19)36-5/h7,9-11,14-15,18,21H,6,8,12-13,16-17H2,1-5H3,(H,27,34)
InChIKeyAAPBTLWIIVCMTC-UHFFFAOYSA-N
XLogP3.31
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide
CID 3178787
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 40631914
2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 3179426
N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide
CID 23795781
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 40645580
(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide
CID 40620338
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide
CID 40645572
(2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide
CID 40586564
2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide
CID 3178740
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide
CID 40586391
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide
CID 40586380
N-tert-butyl-2-[furan-2-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]pentanamide
CID 3178752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide?
The IUPAC name of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide (CID 3179455) is 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide.
What is the SMILES notation for 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide?
The canonical SMILES for 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide is CCCC(C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide?
The InChIKey is AAPBTLWIIVCMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-6-8-21(26(34)27-13-12-18(2)3)31(16-20-9-7-14-37-20)24(33)17-32-29-25(28-30-32)19-10-11-22(35-4)23(15-19)36-5/h7,9-11,14-15,18,21H,6,8,12-13,16-17H2,1-5H3,(H,27,34).
What are the key properties of 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide?
2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide has a molecular weight of 512.61 g/mol, XLogP of 3.31, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide is sourced from PubChem (CID 3179455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).