N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide

C29H34N6O6 — CID 3174627

IUPACN-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)C(C(=O)NC(C)(C)C)c2ccco2)cc1
InChIInChI=1S/C29H34N6O6/c1-29(2,3)30-28(37)26(23-8-7-15-41-23)34(17-19-9-12-21(38-4)13-10-19)25(36)18-35-32-27(31-33-35)20-11-14-22(39-5)24(16-20)40-6/h7-16,26H,17-18H2,1-6H3,(H,30,37)
InChIKeyDKXAPLMFUSAWPK-UHFFFAOYSA-N
MW562.63 g/mol
LogP3.64
Rot. Bonds11

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

N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide (PubChem CID 3174627) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide
PubChem CID3174627
Molecular FormulaC29H34N6O6
Molecular Weight562.63 g/mol
Exact Mass562.25
IUPAC NameN-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)C(C(=O)NC(C)(C)C)c2ccco2)cc1
InChIInChI=1S/C29H34N6O6/c1-29(2,3)30-28(37)26(23-8-7-15-41-23)34(17-19-9-12-21(38-4)13-10-19)25(36)18-35-32-27(31-33-35)20-11-14-22(39-5)24(16-20)40-6/h7-16,26H,17-18H2,1-6H3,(H,30,37)
InChIKeyDKXAPLMFUSAWPK-UHFFFAOYSA-N
XLogP3.64
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 3174626
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
(2R)-N-tert-butyl-2-[cyclopentyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide
CID 40581001
N-tert-butyl-2-(furan-2-yl)-2-[furan-2-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 3179083
(2S)-N-cyclopentyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 25448048
(2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide
CID 98088127
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
CID 3174632
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 3174680
2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 3175035
N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]hexanamide
CID 3178787
(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-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide
CID 3179189

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide (CID 3174627) is N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide is COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)C(C(=O)NC(C)(C)C)c2ccco2)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide?
The InChIKey is DKXAPLMFUSAWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-29(2,3)30-28(37)26(23-8-7-15-41-23)34(17-19-9-12-21(38-4)13-10-19)25(36)18-35-32-27(31-33-35)20-11-14-22(39-5)24(16-20)40-6/h7-16,26H,17-18H2,1-6H3,(H,30,37).
What are the key properties of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide?
N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide has a molecular weight of 562.63 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 10 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]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide is sourced from PubChem (CID 3174627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).