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

C28H32N6O5 — CID 3174626

IUPACN-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)C(C(=O)NC(C)(C)C)c2ccco2)cc1
InChIInChI=1S/C28H32N6O5/c1-28(2,3)29-27(36)25(23-7-6-16-39-23)33(17-19-8-12-21(37-4)13-9-19)24(35)18-34-31-26(30-32-34)20-10-14-22(38-5)15-11-20/h6-16,25H,17-18H2,1-5H3,(H,29,36)
InChIKeyATYHSHSVYYCJNC-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.64
Rot. Bonds10

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

N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide (PubChem CID 3174626) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
PubChem CID3174626
Molecular FormulaC28H32N6O5
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC NameN-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)C(C(=O)NC(C)(C)C)c2ccco2)cc1
InChIInChI=1S/C28H32N6O5/c1-28(2,3)29-27(36)25(23-7-6-16-39-23)33(17-19-8-12-21(37-4)13-9-19)24(35)18-34-31-26(30-32-34)20-10-14-22(38-5)15-11-20/h6-16,25H,17-18H2,1-5H3,(H,29,36)
InChIKeyATYHSHSVYYCJNC-UHFFFAOYSA-N
XLogP3.64
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide (CID 3174626) is N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide is COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)C(C(=O)NC(C)(C)C)c2ccco2)cc1.
What is the InChIKey of N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?
The InChIKey is ATYHSHSVYYCJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-28(2,3)29-27(36)25(23-7-6-16-39-23)33(17-19-8-12-21(37-4)13-9-19)24(35)18-34-31-26(30-32-34)20-10-14-22(38-5)15-11-20/h6-16,25H,17-18H2,1-5H3,(H,29,36).
What are the key properties of N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?
N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide has a molecular weight of 532.60 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide is sourced from PubChem (CID 3174626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).