N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C35H39N7O4 — CID 11498202

About N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 11498202) has the molecular formula C35H39N7O4 and a molecular weight of 621.74 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• PubChem CID: 11498202
• Molecular Formula: C35H39N7O4
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.31
• IUPAC Name: N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)nc(N[C@H](CO)Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C35H39N7O4/c1-2-28(44)38-26-19-27(32(46)31(26)45)42-21-36-30-33(39-29(23-14-8-4-9-15-23)24-16-10-5-11-17-24)40-35(41-34(30)42)37-25(20-43)18-22-12-6-3-7-13-22/h3-17,21,25-27,29,31-32,43,45-46H,2,18-20H2,1H3,(H,38,44)(H2,37,39,40,41)/t25-,26-,27+,31+,32-/m0/s1
• InChIKey: FYCJSFJDIFBBTO-ZAKMCFTLSA-N
• XLogP: 3.60
• TPSA: 157.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 11498202) is N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

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

The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)nc(N[C@H](CO)Cc4ccccc4)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is FYCJSFJDIFBBTO-ZAKMCFTLSA-N. The full InChI is InChI=1S/C35H39N7O4/c1-2-28(44)38-26-19-27(32(46)31(26)45)42-21-36-30-33(39-29(23-14-8-4-9-15-23)24-16-10-5-11-17-24)40-35(41-34(30)42)37-25(20-43)18-22-12-6-3-7-13-22/h3-17,21,25-27,29,31-32,43,45-46H,2,18-20H2,1H3,(H,38,44)(H2,37,39,40,41)/t25-,26-,27+,31+,32-/m0/s1.

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

N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 621.74 g/mol, XLogP of 3.60, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 11498202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).