methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate

C31H40N2O9 — CID 10698536

IUPACmethyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)[C@@]1(O)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C31H40N2O9/c1-29(2)38-19-22(40-29)25-31(36,26-28(39-25)42-30(3,4)41-26)24(27(35)32-16-23(34)37-5)33(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,22,24-26,28,36H,16-19H2,1-5H3,(H,32,35)/t22-,24-,25-,26+,28-,31-/m1/s1
InChIKeyBEQBGFRJBZRITP-ZDUNXGGZSA-N
MW584.67 g/mol
LogP2.11
Rot. Bonds10

About methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate

methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate (PubChem CID 10698536) has the molecular formula C31H40N2O9 and a molecular weight of 584.67 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate
PubChem CID10698536
Molecular FormulaC31H40N2O9
Molecular Weight584.67 g/mol
Exact Mass584.27
IUPAC Namemethyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)[C@@]1(O)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C31H40N2O9/c1-29(2)38-19-22(40-29)25-31(36,26-28(39-25)42-30(3,4)41-26)24(27(35)32-16-23(34)37-5)33(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,22,24-26,28,36H,16-19H2,1-5H3,(H,32,35)/t22-,24-,25-,26+,28-,31-/m1/s1
InChIKeyBEQBGFRJBZRITP-ZDUNXGGZSA-N
XLogP2.11
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate (CID 10698536) is methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate is COC(=O)CNC(=O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)[C@@]1(O)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate?
The InChIKey is BEQBGFRJBZRITP-ZDUNXGGZSA-N. The full InChI is InChI=1S/C31H40N2O9/c1-29(2)38-19-22(40-29)25-31(36,26-28(39-25)42-30(3,4)41-26)24(27(35)32-16-23(34)37-5)33(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,22,24-26,28,36H,16-19H2,1-5H3,(H,32,35)/t22-,24-,25-,26+,28-,31-/m1/s1.
What are the key properties of methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate?
methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate has a molecular weight of 584.67 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate is sourced from PubChem (CID 10698536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).