1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea

C21H29N3O6 — CID 100662513

IUPAC1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea
SMILESO=C(NCc1ccccc1)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O
InChIInChI=1S/C21H29N3O6/c25-18(24-6-8-28-9-7-24)11-15-10-16-20(29-15)19(26)17(30-16)13-23-21(27)22-12-14-4-2-1-3-5-14/h1-5,15-17,19-20,26H,6-13H2,(H2,22,23,27)/t15-,16+,17+,19+,20-/m0/s1
InChIKeyYXQFYALKDNMCJW-PNDFQMOFSA-N
MW419.48 g/mol
LogP0.02
Rot. Bonds6

About 1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea

1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea (PubChem CID 100662513) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea.

Molecular Properties

Compound Name1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea
PubChem CID100662513
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea
SMILESO=C(NCc1ccccc1)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O
InChIInChI=1S/C21H29N3O6/c25-18(24-6-8-28-9-7-24)11-15-10-16-20(29-15)19(26)17(30-16)13-23-21(27)22-12-14-4-2-1-3-5-14/h1-5,15-17,19-20,26H,6-13H2,(H2,22,23,27)/t15-,16+,17+,19+,20-/m0/s1
InChIKeyYXQFYALKDNMCJW-PNDFQMOFSA-N
XLogP0.02
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea?
The IUPAC name of 1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea (CID 100662513) is 1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea.
What is the SMILES notation for 1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea?
The canonical SMILES for 1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea is O=C(NCc1ccccc1)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O.
What is the InChIKey of 1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea?
The InChIKey is YXQFYALKDNMCJW-PNDFQMOFSA-N. The full InChI is InChI=1S/C21H29N3O6/c25-18(24-6-8-28-9-7-24)11-15-10-16-20(29-15)19(26)17(30-16)13-23-21(27)22-12-14-4-2-1-3-5-14/h1-5,15-17,19-20,26H,6-13H2,(H2,22,23,27)/t15-,16+,17+,19+,20-/m0/s1.
What are the key properties of 1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea?
1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea has a molecular weight of 419.48 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3aR,5R,6R,6aR)-6-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl]-3-benzylurea is sourced from PubChem (CID 100662513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).