N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C32H37N9O3 — CID 46230238

IUPACN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cnc[nH]4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H37N9O3/c1-2-26(42)38-24-15-25(29(44)28(24)43)41-19-37-27-30(39-32(40-31(27)41)34-14-13-22-16-33-18-36-22)35-17-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,16,18-19,23-25,28-29,43-44H,2,13-15,17H2,1H3,(H,33,36)(H,38,42)(H2,34,35,39,40)/t24-,25+,28+,29-/m0/s1
InChIKeyXEBIBTRFVZVYQI-QEJHQWKJSA-N
MW595.71 g/mol
LogP3.01
Rot. Bonds12

About N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 46230238) has the molecular formula C32H37N9O3 and a molecular weight of 595.71 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID46230238
Molecular FormulaC32H37N9O3
Molecular Weight595.71 g/mol
Exact Mass595.30
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cnc[nH]4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H37N9O3/c1-2-26(42)38-24-15-25(29(44)28(24)43)41-19-37-27-30(39-32(40-31(27)41)34-14-13-22-16-33-18-36-22)35-17-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,16,18-19,23-25,28-29,43-44H,2,13-15,17H2,1H3,(H,33,36)(H,38,42)(H2,34,35,39,40)/t24-,25+,28+,29-/m0/s1
InChIKeyXEBIBTRFVZVYQI-QEJHQWKJSA-N
XLogP3.01
TPSA165.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-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-(1H-imidazol-5-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-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 46230238) is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-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-(1H-imidazol-5-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-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cnc[nH]4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is XEBIBTRFVZVYQI-QEJHQWKJSA-N. The full InChI is InChI=1S/C32H37N9O3/c1-2-26(42)38-24-15-25(29(44)28(24)43)41-19-37-27-30(39-32(40-31(27)41)34-14-13-22-16-33-18-36-22)35-17-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,16,18-19,23-25,28-29,43-44H,2,13-15,17H2,1H3,(H,33,36)(H,38,42)(H2,34,35,39,40)/t24-,25+,28+,29-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 595.71 g/mol, XLogP of 3.01, 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-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 46230238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).