2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid

C34H39N9O5 — CID 46230243

IUPAC2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(CC(=O)O)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H39N9O5/c1-2-27(44)39-25-15-26(31(48)30(25)47)43-20-38-29-32(36-16-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22)40-34(41-33(29)43)35-14-13-23-17-42(19-37-23)18-28(45)46/h3-12,17,19-20,24-26,30-31,47-48H,2,13-16,18H2,1H3,(H,39,44)(H,45,46)(H2,35,36,40,41)/t25-,26+,30+,31-/m0/s1
InChIKeySLUDEWSSMYOKIL-ZBKRMGPDSA-N
MW653.74 g/mol
LogP2.57
Rot. Bonds14

About 2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid

2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid (PubChem CID 46230243) has the molecular formula C34H39N9O5 and a molecular weight of 653.74 g/mol. Its IUPAC name is 2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid
PubChem CID46230243
Molecular FormulaC34H39N9O5
Molecular Weight653.74 g/mol
Exact Mass653.31
IUPAC Name2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(CC(=O)O)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H39N9O5/c1-2-27(44)39-25-15-26(31(48)30(25)47)43-20-38-29-32(36-16-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22)40-34(41-33(29)43)35-14-13-23-17-42(19-37-23)18-28(45)46/h3-12,17,19-20,24-26,30-31,47-48H,2,13-16,18H2,1H3,(H,39,44)(H,45,46)(H2,35,36,40,41)/t25-,26+,30+,31-/m0/s1
InChIKeySLUDEWSSMYOKIL-ZBKRMGPDSA-N
XLogP2.57
TPSA192.34 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid (CID 46230243) is 2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(CC(=O)O)cn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid?
The InChIKey is SLUDEWSSMYOKIL-ZBKRMGPDSA-N. The full InChI is InChI=1S/C34H39N9O5/c1-2-27(44)39-25-15-26(31(48)30(25)47)43-20-38-29-32(36-16-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22)40-34(41-33(29)43)35-14-13-23-17-42(19-37-23)18-28(45)46/h3-12,17,19-20,24-26,30-31,47-48H,2,13-16,18H2,1H3,(H,39,44)(H,45,46)(H2,35,36,40,41)/t25-,26+,30+,31-/m0/s1.
What are the key properties of 2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid?
2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid has a molecular weight of 653.74 g/mol, XLogP of 2.57, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]ethyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 46230243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).