(1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C66H90N14O4 — CID 155183672

About (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 155183672) has the molecular formula C66H90N14O4 and a molecular weight of 1143.54 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
• PubChem CID: 155183672
• Molecular Formula: C66H90N14O4
• Molecular Weight: 1143.54 g/mol
• Exact Mass: 1142.73
• IUPAC Name: (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
• SMILES: CC(C)CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3c(-c4nc(N)c5ccn([C@@H]6C[C@H](CN(C7CCC7)C7CC(CCc8nc9ccc(C(C)(C)C)cc9[nH]8)C7)[C@@H](O)[C@H]6O)c5n4)cc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C66H90N14O4/c1-35(2)31-77(32-38-26-51(58(83)56(38)81)78-20-18-45-60(67)69-34-70-63(45)78)43-22-36(23-43)13-17-54-73-50-30-41(66(6,7)8)28-47(55(50)74-54)62-75-61(68)46-19-21-79(64(46)76-62)52-27-39(57(82)59(52)84)33-80(42-10-9-11-42)44-24-37(25-44)12-16-53-71-48-15-14-40(65(3,4)5)29-49(48)72-53/h14-15,18-21,28-30,34-39,42-44,51-52,56-59,81-84H,9-13,16-17,22-27,31-33H2,1-8H3,(H,71,72)(H,73,74)(H2,67,69,70)(H2,68,75,76)/t36?,37?,38-,39-,43?,44?,51-,52-,56-,57-,58+,59+/m1/s1
• InChIKey: TXITVDOSCOUCMP-ALVGDJFFSA-N
• XLogP: 9.56
• TPSA: 258.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1143.54
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 155183672) is (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

The canonical SMILES for (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is CC(C)CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3c(-c4nc(N)c5ccn([C@@H]6C[C@H](CN(C7CCC7)C7CC(CCc8nc9ccc(C(C)(C)C)cc9[nH]8)C7)[C@@H](O)[C@H]6O)c5n4)cc(C(C)(C)C)cc3[nH]2)C1.

What is the InChIKey of (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

The InChIKey is TXITVDOSCOUCMP-ALVGDJFFSA-N. The full InChI is InChI=1S/C66H90N14O4/c1-35(2)31-77(32-38-26-51(58(83)56(38)81)78-20-18-45-60(67)69-34-70-63(45)78)43-22-36(23-43)13-17-54-73-50-30-41(66(6,7)8)28-47(55(50)74-54)62-75-61(68)46-19-21-79(64(46)76-62)52-27-39(57(82)59(52)84)33-80(42-10-9-11-42)44-24-37(25-44)12-16-53-71-48-15-14-40(65(3,4)5)29-49(48)72-53/h14-15,18-21,28-30,34-39,42-44,51-52,56-59,81-84H,9-13,16-17,22-27,31-33H2,1-8H3,(H,71,72)(H,73,74)(H2,67,69,70)(H2,68,75,76)/t36?,37?,38-,39-,43?,44?,51-,52-,56-,57-,58+,59+/m1/s1.

What are the key properties of (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

(1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 1143.54 g/mol, XLogP of 9.56, 18 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,5R)-3-[[[3-[2-[4-[4-amino-7-[(1R,2S,3R,4R)-4-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-cyclobutylamino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-2-yl]-6-tert-butyl-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-methylpropyl)amino]methyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 155183672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).