4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid

C21H27N5O5 — CID 11912013

IUPAC4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid
SMILESCN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CCC(=O)O)nn1
InChIInChI=1S/C21H27N5O5/c1-25(9-14-5-3-2-4-6-14)10-15-11-26(24-23-15)17-13-31-20-16(12-30-21(17)20)22-18(27)7-8-19(28)29/h2-6,11,16-17,20-21H,7-10,12-13H2,1H3,(H,22,27)(H,28,29)/t16-,17-,20+,21+/m0/s1
InChIKeyMIMKVVUHAANGJV-ZCLUNYJNSA-N
MW429.48 g/mol
LogP0.60
Rot. Bonds9

About 4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid

4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid (PubChem CID 11912013) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid
PubChem CID11912013
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid
SMILESCN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CCC(=O)O)nn1
InChIInChI=1S/C21H27N5O5/c1-25(9-14-5-3-2-4-6-14)10-15-11-26(24-23-15)17-13-31-20-16(12-30-21(17)20)22-18(27)7-8-19(28)29/h2-6,11,16-17,20-21H,7-10,12-13H2,1H3,(H,22,27)(H,28,29)/t16-,17-,20+,21+/m0/s1
InChIKeyMIMKVVUHAANGJV-ZCLUNYJNSA-N
XLogP0.60
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

CID 11886645
CID 11886645
CID 11911813
CID 11911813
CID 11911855
CID 11911855
CID 40777928
CID 40777928
CID 40781502
CID 40781502
CID 11886639
CID 11886639
CID 11911869
CID 11911869
CID 11911883
CID 11911883
CID 11911885
CID 11911885
CID 11911887
CID 11911887
CID 11912019
CID 11912019
CID 40587827
CID 40587827

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid (CID 11912013) is 4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid is CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CCC(=O)O)nn1.
What is the InChIKey of 4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is MIMKVVUHAANGJV-ZCLUNYJNSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-25(9-14-5-3-2-4-6-14)10-15-11-26(24-23-15)17-13-31-20-16(12-30-21(17)20)22-18(27)7-8-19(28)29/h2-6,11,16-17,20-21H,7-10,12-13H2,1H3,(H,22,27)(H,28,29)/t16-,17-,20+,21+/m0/s1.
What are the key properties of 4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid?
4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 429.48 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11912013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).