5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C22H30N6O6 — CID 162963964

IUPAC5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C22H30N6O6/c1-22(2,10-18(30)31)9-17(29)23-15-11-32-20-16(12-33-19(15)20)28-21(24-25-26-28)34-14-7-5-6-13(8-14)27(3)4/h5-8,15-16,19-20H,9-12H2,1-4H3,(H,23,29)(H,30,31)/t15-,16+,19-,20+/m1/s1
InChIKeyZYHBESMQLKQEGX-GJJHYRHESA-N
MW474.52 g/mol
LogP1.25
Rot. Bonds9

About 5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 162963964) has the molecular formula C22H30N6O6 and a molecular weight of 474.52 g/mol. Its IUPAC name is 5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID162963964
Molecular FormulaC22H30N6O6
Molecular Weight474.52 g/mol
Exact Mass474.22
IUPAC Name5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C22H30N6O6/c1-22(2,10-18(30)31)9-17(29)23-15-11-32-20-16(12-33-19(15)20)28-21(24-25-26-28)34-14-7-5-6-13(8-14)27(3)4/h5-8,15-16,19-20H,9-12H2,1-4H3,(H,23,29)(H,30,31)/t15-,16+,19-,20+/m1/s1
InChIKeyZYHBESMQLKQEGX-GJJHYRHESA-N
XLogP1.25
TPSA140.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

1-[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-benzylurea
CID 11879576
N-[6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 73132293
1-[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea
CID 11879574
methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 11879587
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-[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide
CID 11886181
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
[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(pyridin-2-ylmethyl)azanium
CID 11867551
N-[6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 73134436
methyl 3-[[6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 73132292
N-[6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 73132334
N-[(3R,3aR,6S,6aS)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 162916089

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 162963964) is 5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)CC(C)(C)CC(=O)O)c1.
What is the InChIKey of 5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ZYHBESMQLKQEGX-GJJHYRHESA-N. The full InChI is InChI=1S/C22H30N6O6/c1-22(2,10-18(30)31)9-17(29)23-15-11-32-20-16(12-33-19(15)20)28-21(24-25-26-28)34-14-7-5-6-13(8-14)27(3)4/h5-8,15-16,19-20H,9-12H2,1-4H3,(H,23,29)(H,30,31)/t15-,16+,19-,20+/m1/s1.
What are the key properties of 5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 474.52 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 162963964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).