N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C29H46N8O3 — CID 66630581

About N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 66630581) has the molecular formula C29H46N8O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• PubChem CID: 66630581
• Molecular Formula: C29H46N8O3
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.37
• IUPAC Name: N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCC[C@H]4C4CCCC4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C29H46N8O3/c1-4-23(38)31-21-14-22(26(40)25(21)39)37-16-30-24-27(32-20-11-7-10-19(20)17-8-5-6-9-17)33-29(34-28(24)37)36-13-12-18(15-36)35(2)3/h16-22,25-26,39-40H,4-15H2,1-3H3,(H,31,38)(H,32,33,34)/t18-,19+,20+,21+,22-,25-,26+/m1/s1
• InChIKey: VFDYZJXGNPWXHD-YMRPUBFXSA-N
• XLogP: 2.30
• TPSA: 131.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 66630581) is N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCC[C@H]4C4CCCC4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The InChIKey is VFDYZJXGNPWXHD-YMRPUBFXSA-N. The full InChI is InChI=1S/C29H46N8O3/c1-4-23(38)31-21-14-22(26(40)25(21)39)37-16-30-24-27(32-20-11-7-10-19(20)17-8-5-6-9-17)33-29(34-28(24)37)36-13-12-18(15-36)35(2)3/h16-22,25-26,39-40H,4-15H2,1-3H3,(H,31,38)(H,32,33,34)/t18-,19+,20+,21+,22-,25-,26+/m1/s1.

What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 554.74 g/mol, XLogP of 2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 66630581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).