N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid

C28H35F3N10O7S — CID 68921784

IUPACN-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCCc4ccc(S(N)(=O)=O)cc4)nc(NCCc4cnc[nH]4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N10O5S.C2HF3O2/c1-2-20(37)33-18-11-19(23(39)22(18)38)36-14-32-21-24(29-9-7-15-3-5-17(6-4-15)42(27,40)41)34-26(35-25(21)36)30-10-8-16-12-28-13-31-16;3-2(4,5)1(6)7/h3-6,12-14,18-19,22-23,38-39H,2,7-11H2,1H3,(H,28,31)(H,33,37)(H2,27,40,41)(H2,29,30,34,35);(H,6,7)/t18-,19+,22+,23-;/m0./s1
InChIKeyFSBDVKATEVNVKC-GXHAWCKISA-N
MW712.71 g/mol
LogP0.70
Rot. Bonds12

About N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid

N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 68921784) has the molecular formula C28H35F3N10O7S and a molecular weight of 712.71 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID68921784
Molecular FormulaC28H35F3N10O7S
Molecular Weight712.71 g/mol
Exact Mass712.24
IUPAC NameN-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCCc4ccc(S(N)(=O)=O)cc4)nc(NCCc4cnc[nH]4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N10O5S.C2HF3O2/c1-2-20(37)33-18-11-19(23(39)22(18)38)36-14-32-21-24(29-9-7-15-3-5-17(6-4-15)42(27,40)41)34-26(35-25(21)36)30-10-8-16-12-28-13-31-16;3-2(4,5)1(6)7/h3-6,12-14,18-19,22-23,38-39H,2,7-11H2,1H3,(H,28,31)(H,33,37)(H2,27,40,41)(H2,29,30,34,35);(H,6,7)/t18-,19+,22+,23-;/m0./s1
InChIKeyFSBDVKATEVNVKC-GXHAWCKISA-N
XLogP0.70
TPSA263.36 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.71
LogP ≤ 50.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]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)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid (CID 68921784) is N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCCc4ccc(S(N)(=O)=O)cc4)nc(NCCc4cnc[nH]4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FSBDVKATEVNVKC-GXHAWCKISA-N. The full InChI is InChI=1S/C26H34N10O5S.C2HF3O2/c1-2-20(37)33-18-11-19(23(39)22(18)38)36-14-32-21-24(29-9-7-15-3-5-17(6-4-15)42(27,40)41)34-26(35-25(21)36)30-10-8-16-12-28-13-31-16;3-2(4,5)1(6)7/h3-6,12-14,18-19,22-23,38-39H,2,7-11H2,1H3,(H,28,31)(H,33,37)(H2,27,40,41)(H2,29,30,34,35);(H,6,7)/t18-,19+,22+,23-;/m0./s1.
What are the key properties of N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 712.71 g/mol, XLogP of 0.70, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68921784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).