ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate

C37H45N7O8 — CID 58996813

IUPACethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C37H45N7O8/c1-7-48-33(45)25(18-23-14-10-8-11-15-23)43(20-24-16-12-9-13-17-24)34(46)38-19-26-28-29(51-37(5,6)50-28)32(49-26)44-22-41-27-30(39-21-40-31(27)44)42-35(47)52-36(2,3)4/h8-17,21-22,25-26,28-29,32H,7,18-20H2,1-6H3,(H,38,46)(H,39,40,42,47)/t25-,26+,28+,29+,32+/m0/s1
InChIKeyDUXFHIRDKPERDF-JUCHKJSUSA-N
MW715.81 g/mol
LogP4.98
Rot. Bonds11

About ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate

ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate (PubChem CID 58996813) has the molecular formula C37H45N7O8 and a molecular weight of 715.81 g/mol. Its IUPAC name is ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate
PubChem CID58996813
Molecular FormulaC37H45N7O8
Molecular Weight715.81 g/mol
Exact Mass715.33
IUPAC Nameethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C37H45N7O8/c1-7-48-33(45)25(18-23-14-10-8-11-15-23)43(20-24-16-12-9-13-17-24)34(46)38-19-26-28-29(51-37(5,6)50-28)32(49-26)44-22-41-27-30(39-21-40-31(27)44)42-35(47)52-36(2,3)4/h8-17,21-22,25-26,28-29,32H,7,18-20H2,1-6H3,(H,38,46)(H,39,40,42,47)/t25-,26+,28+,29+,32+/m0/s1
InChIKeyDUXFHIRDKPERDF-JUCHKJSUSA-N
XLogP4.98
TPSA168.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.81
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate (CID 58996813) is ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate?
The InChIKey is DUXFHIRDKPERDF-JUCHKJSUSA-N. The full InChI is InChI=1S/C37H45N7O8/c1-7-48-33(45)25(18-23-14-10-8-11-15-23)43(20-24-16-12-9-13-17-24)34(46)38-19-26-28-29(51-37(5,6)50-28)32(49-26)44-22-41-27-30(39-21-40-31(27)44)42-35(47)52-36(2,3)4/h8-17,21-22,25-26,28-29,32H,7,18-20H2,1-6H3,(H,38,46)(H,39,40,42,47)/t25-,26+,28+,29+,32+/m0/s1.
What are the key properties of ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate?
ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate has a molecular weight of 715.81 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-benzylamino]-3-phenylpropanoate is sourced from PubChem (CID 58996813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).