N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C34H41N9O3 — CID 46230236

IUPACN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H41N9O3/c1-3-28(44)39-26-17-27(31(46)30(26)45)43-21-38-29-32(36-18-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23)40-34(41-33(29)43)35-16-15-24-19-42(4-2)20-37-24/h5-14,19-21,25-27,30-31,45-46H,3-4,15-18H2,1-2H3,(H,39,44)(H2,35,36,40,41)/t26-,27+,30+,31-/m0/s1
InChIKeySQQQVLYYSGVZJF-WFFVHEBKSA-N
MW623.76 g/mol
LogP3.50
Rot. Bonds13

About N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 46230236) has the molecular formula C34H41N9O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID46230236
Molecular FormulaC34H41N9O3
Molecular Weight623.76 g/mol
Exact Mass623.33
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H41N9O3/c1-3-28(44)39-26-17-27(31(46)30(26)45)43-21-38-29-32(36-18-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23)40-34(41-33(29)43)35-16-15-24-19-42(4-2)20-37-24/h5-14,19-21,25-27,30-31,45-46H,3-4,15-18H2,1-2H3,(H,39,44)(H2,35,36,40,41)/t26-,27+,30+,31-/m0/s1
InChIKeySQQQVLYYSGVZJF-WFFVHEBKSA-N
XLogP3.50
TPSA155.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 46230236) is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is SQQQVLYYSGVZJF-WFFVHEBKSA-N. The full InChI is InChI=1S/C34H41N9O3/c1-3-28(44)39-26-17-27(31(46)30(26)45)43-21-38-29-32(36-18-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23)40-34(41-33(29)43)35-16-15-24-19-42(4-2)20-37-24/h5-14,19-21,25-27,30-31,45-46H,3-4,15-18H2,1-2H3,(H,39,44)(H2,35,36,40,41)/t26-,27+,30+,31-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 623.76 g/mol, XLogP of 3.50, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 46230236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).