ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C48H65ClFN7O9 — CID 156706682

IUPACethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)[C@H](CCN(CCCN(Cc1ccc(Oc2ccc(Cl)cc2)c(F)c1)C(=O)OC(C)(C)C)C[C@H]1C[C@@H](n2ccc3c(NC)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)NC(=O)OC(C)(C)C
InChIInChI=1S/C48H65ClFN7O9/c1-11-61-43(58)36(54-44(59)65-46(2,3)4)20-23-55(28-31-26-37(40-39(31)63-48(8,9)64-40)57-24-19-34-41(51-10)52-29-53-42(34)57)21-12-22-56(45(60)66-47(5,6)7)27-30-13-18-38(35(50)25-30)62-33-16-14-32(49)15-17-33/h13-19,24-25,29,31,36-37,39-40H,11-12,20-23,26-28H2,1-10H3,(H,54,59)(H,51,52,53)/t31-,36+,37-,39-,40+/m1/s1
InChIKeyBUZQTOANIVHYHG-FULDWSJKSA-N
MW938.54 g/mol
LogP9.11
Rot. Bonds18

About ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 156706682) has the molecular formula C48H65ClFN7O9 and a molecular weight of 938.54 g/mol. Its IUPAC name is ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID156706682
Molecular FormulaC48H65ClFN7O9
Molecular Weight938.54 g/mol
Exact Mass937.45
IUPAC Nameethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)[C@H](CCN(CCCN(Cc1ccc(Oc2ccc(Cl)cc2)c(F)c1)C(=O)OC(C)(C)C)C[C@H]1C[C@@H](n2ccc3c(NC)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)NC(=O)OC(C)(C)C
InChIInChI=1S/C48H65ClFN7O9/c1-11-61-43(58)36(54-44(59)65-46(2,3)4)20-23-55(28-31-26-37(40-39(31)63-48(8,9)64-40)57-24-19-34-41(51-10)52-29-53-42(34)57)21-12-22-56(45(60)66-47(5,6)7)27-30-13-18-38(35(50)25-30)62-33-16-14-32(49)15-17-33/h13-19,24-25,29,31,36-37,39-40H,11-12,20-23,26-28H2,1-10H3,(H,54,59)(H,51,52,53)/t31-,36+,37-,39-,40+/m1/s1
InChIKeyBUZQTOANIVHYHG-FULDWSJKSA-N
XLogP9.11
TPSA167.84 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.54
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 156706682) is ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)[C@H](CCN(CCCN(Cc1ccc(Oc2ccc(Cl)cc2)c(F)c1)C(=O)OC(C)(C)C)C[C@H]1C[C@@H](n2ccc3c(NC)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BUZQTOANIVHYHG-FULDWSJKSA-N. The full InChI is InChI=1S/C48H65ClFN7O9/c1-11-61-43(58)36(54-44(59)65-46(2,3)4)20-23-55(28-31-26-37(40-39(31)63-48(8,9)64-40)57-24-19-34-41(51-10)52-29-53-42(34)57)21-12-22-56(45(60)66-47(5,6)7)27-30-13-18-38(35(50)25-30)62-33-16-14-32(49)15-17-33/h13-19,24-25,29,31,36-37,39-40H,11-12,20-23,26-28H2,1-10H3,(H,54,59)(H,51,52,53)/t31-,36+,37-,39-,40+/m1/s1.
What are the key properties of ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 938.54 g/mol, XLogP of 9.11, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[3-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 156706682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).