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

C46H48F3N9O7 — CID 66630123

IUPACN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)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(Oc6ccccc6)cc5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C44H47N9O5.C2HF3O2/c1-2-37(54)49-35-24-36(40(56)39(35)55)53-27-46-38-41(45-25-34(28-12-6-3-7-13-28)29-14-8-4-9-15-29)50-43(51-42(38)53)52-23-22-31(26-52)48-44(57)47-30-18-20-33(21-19-30)58-32-16-10-5-11-17-32;3-2(4,5)1(6)7/h3-21,27,31,34-36,39-40,55-56H,2,22-26H2,1H3,(H,49,54)(H,45,50,51)(H2,47,48,57);(H,6,7)/t31-,35+,36-,39-,40+;/m1./s1
InChIKeyLWNGSRVNGQBESA-SWTBVMAYSA-N
MW895.94 g/mol
LogP6.46
Rot. Bonds13

About N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)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-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 66630123) has the molecular formula C46H48F3N9O7 and a molecular weight of 895.94 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)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-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID66630123
Molecular FormulaC46H48F3N9O7
Molecular Weight895.94 g/mol
Exact Mass895.36
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)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(Oc6ccccc6)cc5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C44H47N9O5.C2HF3O2/c1-2-37(54)49-35-24-36(40(56)39(35)55)53-27-46-38-41(45-25-34(28-12-6-3-7-13-28)29-14-8-4-9-15-29)50-43(51-42(38)53)52-23-22-31(26-52)48-44(57)47-30-18-20-33(21-19-30)58-32-16-10-5-11-17-32;3-2(4,5)1(6)7/h3-21,27,31,34-36,39-40,55-56H,2,22-26H2,1H3,(H,49,54)(H,45,50,51)(H2,47,48,57);(H,6,7)/t31-,35+,36-,39-,40+;/m1./s1
InChIKeyLWNGSRVNGQBESA-SWTBVMAYSA-N
XLogP6.46
TPSA216.09 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500895.94
LogP ≤ 56.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid (CID 66630123) is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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(Oc6ccccc6)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-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LWNGSRVNGQBESA-SWTBVMAYSA-N. The full InChI is InChI=1S/C44H47N9O5.C2HF3O2/c1-2-37(54)49-35-24-36(40(56)39(35)55)53-27-46-38-41(45-25-34(28-12-6-3-7-13-28)29-14-8-4-9-15-29)50-43(51-42(38)53)52-23-22-31(26-52)48-44(57)47-30-18-20-33(21-19-30)58-32-16-10-5-11-17-32;3-2(4,5)1(6)7/h3-21,27,31,34-36,39-40,55-56H,2,22-26H2,1H3,(H,49,54)(H,45,50,51)(H2,47,48,57);(H,6,7)/t31-,35+,36-,39-,40+;/m1./s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-phenoxyphenyl)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-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 895.94 g/mol, XLogP of 6.46, 13 rotatable bonds, 7 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-phenoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66630123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).