N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C65H73N15O7 — CID 89042821

About N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 89042821) has the molecular formula C65H73N15O7 and a molecular weight of 1176.40 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• PubChem CID: 89042821
• Molecular Formula: C65H73N15O7
• Molecular Weight: 1176.40 g/mol
• Exact Mass: 1175.58
• IUPAC Name: N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(CCc4ccc(-c5ccccc5C)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(CCc7ccc(-c8ccccc8C#N)cc7)c7ncn([C@@H]8C[C@H](NC(=O)CC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C65H73N15O7/c1-4-53(81)71-49-30-51(59(85)57(49)83)79-35-67-55-47(24-18-38-14-20-40(21-15-38)45-12-8-6-10-37(45)3)73-63(75-61(55)79)77-28-26-43(33-77)69-65(87)70-44-27-29-78(34-44)64-74-48(25-19-39-16-22-41(23-17-39)46-13-9-7-11-42(46)32-66)56-62(76-64)80(36-68-56)52-31-50(58(84)60(52)86)72-54(82)5-2/h6-17,20-23,35-36,43-44,49-52,57-60,83-86H,4-5,18-19,24-31,33-34H2,1-3H3,(H,71,81)(H,72,82)(H2,69,70,87)/t43-,44-,49+,50+,51-,52-,57-,58-,59+,60+/m1/s1
• InChIKey: PXTGYLDPOLGUPF-KVWCGQCNSA-N
• XLogP: 5.33
• TPSA: 297.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1176.40
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 89042821) is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(CCc4ccc(-c5ccccc5C)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(CCc7ccc(-c8ccccc8C#N)cc7)c7ncn([C@@H]8C[C@H](NC(=O)CC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The InChIKey is PXTGYLDPOLGUPF-KVWCGQCNSA-N. The full InChI is InChI=1S/C65H73N15O7/c1-4-53(81)71-49-30-51(59(85)57(49)83)79-35-67-55-47(24-18-38-14-20-40(21-15-38)45-12-8-6-10-37(45)3)73-63(75-61(55)79)77-28-26-43(33-77)69-65(87)70-44-27-29-78(34-44)64-74-48(25-19-39-16-22-41(23-17-39)46-13-9-7-11-42(46)32-66)56-62(76-64)80(36-68-56)52-31-50(58(84)60(52)86)72-54(82)5-2/h6-17,20-23,35-36,43-44,49-52,57-60,83-86H,4-5,18-19,24-31,33-34H2,1-3H3,(H,71,81)(H,72,82)(H2,69,70,87)/t43-,44-,49+,50+,51-,52-,57-,58-,59+,60+/m1/s1.

What are the key properties of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 1176.40 g/mol, XLogP of 5.33, 18 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[6-[2-[4-(2-cyanophenyl)phenyl]ethyl]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-[4-(2-methylphenyl)phenyl]ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 89042821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).