N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid

C40H44F3N9O7 — CID 66630377

IUPACN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc(O)cc5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C38H43N9O5.C2HF3O2/c1-2-31(49)43-29-19-30(34(51)33(29)50)47-22-40-32-35(39-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)44-37(45-36(32)47)46-18-17-26(21-46)42-38(52)41-25-13-15-27(48)16-14-25;3-2(4,5)1(6)7/h3-16,22,26,28-30,33-34,48,50-51H,2,17-21H2,1H3,(H,43,49)(H,39,44,45)(H2,41,42,52);(H,6,7)/t26-,29+,30-,33-,34+;/m1./s1
InChIKeyYPBKIJNNVBQMHZ-BCWMBHGTSA-N
MW819.84 g/mol
LogP4.37
Rot. Bonds11

About N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 66630377) has the molecular formula C40H44F3N9O7 and a molecular weight of 819.84 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID66630377
Molecular FormulaC40H44F3N9O7
Molecular Weight819.84 g/mol
Exact Mass819.33
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc(O)cc5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C38H43N9O5.C2HF3O2/c1-2-31(49)43-29-19-30(34(51)33(29)50)47-22-40-32-35(39-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)44-37(45-36(32)47)46-18-17-26(21-46)42-38(52)41-25-13-15-27(48)16-14-25;3-2(4,5)1(6)7/h3-16,22,26,28-30,33-34,48,50-51H,2,17-21H2,1H3,(H,43,49)(H,39,44,45)(H2,41,42,52);(H,6,7)/t26-,29+,30-,33-,34+;/m1./s1
InChIKeyYPBKIJNNVBQMHZ-BCWMBHGTSA-N
XLogP4.37
TPSA227.09 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.84
LogP ≤ 54.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid 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-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid (CID 66630377) is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc(O)cc5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is YPBKIJNNVBQMHZ-BCWMBHGTSA-N. The full InChI is InChI=1S/C38H43N9O5.C2HF3O2/c1-2-31(49)43-29-19-30(34(51)33(29)50)47-22-40-32-35(39-20-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24)44-37(45-36(32)47)46-18-17-26(21-46)42-38(52)41-25-13-15-27(48)16-14-25;3-2(4,5)1(6)7/h3-16,22,26,28-30,33-34,48,50-51H,2,17-21H2,1H3,(H,43,49)(H,39,44,45)(H2,41,42,52);(H,6,7)/t26-,29+,30-,33-,34+;/m1./s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 819.84 g/mol, XLogP of 4.37, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66630377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).