(2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C38H51N9O5 — CID 10233870

IUPAC(2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H51N9O5/c1-4-39-36(50)33-31(48)32(49)37(52-33)47-23-43-30-34(41-21-28(25-13-7-5-8-14-25)26-15-9-6-10-16-26)44-29(45-35(30)47)22-42-38(51)40-19-20-46(24(2)3)27-17-11-12-18-27/h5-10,13-16,23-24,27-28,31-33,37,48-49H,4,11-12,17-22H2,1-3H3,(H,39,50)(H2,40,42,51)(H,41,44,45)/t31-,32+,33-,37+/m0/s1
InChIKeyBAYRBZWUZCNUSW-DEGFIOCKSA-N
MW713.88 g/mol
LogP3.28
Rot. Bonds15

About (2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10233870) has the molecular formula C38H51N9O5 and a molecular weight of 713.88 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID10233870
Molecular FormulaC38H51N9O5
Molecular Weight713.88 g/mol
Exact Mass713.40
IUPAC Name(2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H51N9O5/c1-4-39-36(50)33-31(48)32(49)37(52-33)47-23-43-30-34(41-21-28(25-13-7-5-8-14-25)26-15-9-6-10-16-26)44-29(45-35(30)47)22-42-38(51)40-19-20-46(24(2)3)27-17-11-12-18-27/h5-10,13-16,23-24,27-28,31-33,37,48-49H,4,11-12,17-22H2,1-3H3,(H,39,50)(H2,40,42,51)(H,41,44,45)/t31-,32+,33-,37+/m0/s1
InChIKeyBAYRBZWUZCNUSW-DEGFIOCKSA-N
XLogP3.28
TPSA178.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 10233870) is (2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is BAYRBZWUZCNUSW-DEGFIOCKSA-N. The full InChI is InChI=1S/C38H51N9O5/c1-4-39-36(50)33-31(48)32(49)37(52-33)47-23-43-30-34(41-21-28(25-13-7-5-8-14-25)26-15-9-6-10-16-26)44-29(45-35(30)47)22-42-38(51)40-19-20-46(24(2)3)27-17-11-12-18-27/h5-10,13-16,23-24,27-28,31-33,37,48-49H,4,11-12,17-22H2,1-3H3,(H,39,50)(H2,40,42,51)(H,41,44,45)/t31-,32+,33-,37+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 713.88 g/mol, XLogP of 3.28, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[2-[[2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10233870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).