tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol

C43H67N7O7 — CID 167461697

About tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol

tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol (PubChem CID 167461697) has the molecular formula C43H67N7O7 and a molecular weight of 794.05 g/mol. Its IUPAC name is tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol.

Molecular Properties

• Compound Name: tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol
• PubChem CID: 167461697
• Molecular Formula: C43H67N7O7
• Molecular Weight: 794.05 g/mol
• Exact Mass: 793.51
• IUPAC Name: tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol
• SMILES: CC(=O)N1CCC(c2cn([C@H]3CC[C@@H](CN(CCCN(CCc4ccccc4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)CC1.CC(C)(O)O
• InChI: InChI=1S/C40H59N7O5.C3H8O2/c1-28(48)44-22-17-31(18-23-44)33-26-47(36-34(33)35(41)42-27-43-36)32-15-14-30(24-32)25-46(38(50)52-40(5,6)7)20-11-19-45(37(49)51-39(2,3)4)21-16-29-12-9-8-10-13-29;1-3(2,4)5/h8-10,12-13,26-27,30-32H,11,14-25H2,1-7H3,(H2,41,42,43);4-5H,1-2H3/t30-,32+;/m1./s1
• InChIKey: ORXILAGTVCGQHC-YJMJPULGSA-N
• XLogP: 6.89
• TPSA: 176.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.05
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol?

The IUPAC name of tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol (CID 167461697) is tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol.

What is the SMILES notation for tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol?

The canonical SMILES for tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol is CC(=O)N1CCC(c2cn([C@H]3CC[C@@H](CN(CCCN(CCc4ccccc4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)CC1.CC(C)(O)O.

What is the InChIKey of tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol?

The InChIKey is ORXILAGTVCGQHC-YJMJPULGSA-N. The full InChI is InChI=1S/C40H59N7O5.C3H8O2/c1-28(48)44-22-17-31(18-23-44)33-26-47(36-34(33)35(41)42-27-43-36)32-15-14-30(24-32)25-46(38(50)52-40(5,6)7)20-11-19-45(37(49)51-39(2,3)4)21-16-29-12-9-8-10-13-29;1-3(2,4)5/h8-10,12-13,26-27,30-32H,11,14-25H2,1-7H3,(H2,41,42,43);4-5H,1-2H3/t30-,32+;/m1./s1.

What are the key properties of tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol?

tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol has a molecular weight of 794.05 g/mol, XLogP of 6.89, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(1R,3S)-3-[5-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate;propane-2,2-diol is sourced from PubChem (CID 167461697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).