2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid

C20H21N7O7 — CID 73132427

IUPAC2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NC1COC2C1OCC2n1nnnc1Oc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H21N7O7/c28-16(9-31-10-17(29)30)22-14-7-32-19-15(8-33-18(14)19)27-20(23-24-25-27)34-13-3-1-12(2-4-13)26-6-5-21-11-26/h1-6,11,14-15,18-19H,7-10H2,(H,22,28)(H,29,30)
InChIKeyAHQWOQDXCJRBRE-UHFFFAOYSA-N
MW471.43 g/mol
LogP-0.42
Rot. Bonds9

About 2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 73132427) has the molecular formula C20H21N7O7 and a molecular weight of 471.43 g/mol. Its IUPAC name is 2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID73132427
Molecular FormulaC20H21N7O7
Molecular Weight471.43 g/mol
Exact Mass471.15
IUPAC Name2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NC1COC2C1OCC2n1nnnc1Oc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H21N7O7/c28-16(9-31-10-17(29)30)22-14-7-32-19-15(8-33-18(14)19)27-20(23-24-25-27)34-13-3-1-12(2-4-13)26-6-5-21-11-26/h1-6,11,14-15,18-19H,7-10H2,(H,22,28)(H,29,30)
InChIKeyAHQWOQDXCJRBRE-UHFFFAOYSA-N
XLogP-0.42
TPSA164.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 11879702
2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
CID 11886297
N-[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 73132365
N-(cyclopropylmethyl)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73130911
(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 11867268
(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 11867262
6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73132391
N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 163146642
N-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclopropanecarboxamide
CID 11886256
2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
CID 73134574
1-[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-benzylurea
CID 11886192
N-[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]morpholine-4-carboxamide
CID 73134515

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid (CID 73132427) is 2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)NC1COC2C1OCC2n1nnnc1Oc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is AHQWOQDXCJRBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O7/c28-16(9-31-10-17(29)30)22-14-7-32-19-15(8-33-18(14)19)27-20(23-24-25-27)34-13-3-1-12(2-4-13)26-6-5-21-11-26/h1-6,11,14-15,18-19H,7-10H2,(H,22,28)(H,29,30).
What are the key properties of 2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 471.43 g/mol, XLogP of -0.42, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 73132427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).