N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C37H42N10O6 — CID 68916507

About N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 68916507) has the molecular formula C37H42N10O6 and a molecular weight of 722.81 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• PubChem CID: 68916507
• Molecular Formula: C37H42N10O6
• Molecular Weight: 722.81 g/mol
• Exact Mass: 722.33
• IUPAC Name: N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CCC(NC(=O)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C37H42N10O6/c1-2-30(50)43-28-16-29(33(52)32(28)51)47-20-40-31-34(39-18-27(21-5-9-25(48)10-6-21)22-7-11-26(49)12-8-22)44-36(45-35(31)47)46-15-13-24(19-46)42-37(53)41-23-4-3-14-38-17-23/h3-12,14,17,20,24,27-29,32-33,48-49,51-52H,2,13,15-16,18-19H2,1H3,(H,43,50)(H,39,44,45)(H2,41,42,53)/t24?,28-,29+,32+,33-/m0/s1
• InChIKey: LWSZRIDXGDYIEM-KYGPUVRISA-N
• XLogP: 2.84
• TPSA: 222.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.81
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 68916507) is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CCC(NC(=O)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The InChIKey is LWSZRIDXGDYIEM-KYGPUVRISA-N. The full InChI is InChI=1S/C37H42N10O6/c1-2-30(50)43-28-16-29(33(52)32(28)51)47-20-40-31-34(39-18-27(21-5-9-25(48)10-6-21)22-7-11-26(49)12-8-22)44-36(45-35(31)47)46-15-13-24(19-46)42-37(53)41-23-4-3-14-38-17-23/h3-12,14,17,20,24,27-29,32-33,48-49,51-52H,2,13,15-16,18-19H2,1H3,(H,43,50)(H,39,44,45)(H2,41,42,53)/t24?,28-,29+,32+,33-/m0/s1.

What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 722.81 g/mol, XLogP of 2.84, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 68916507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).