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

C40H55N9O5 — CID 10234071

IUPAC(2S,3S,4R,5R)-5-[2-[[2-[tert-butyl(cyclohexyl)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(C4CCCCC4)C(C)(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H55N9O5/c1-5-41-37(52)34-32(50)33(51)38(54-34)48-25-45-31-35(43-23-29(26-15-9-6-10-16-26)27-17-11-7-12-18-27)46-30(47-36(31)48)24-44-39(53)42-21-22-49(40(2,3)4)28-19-13-8-14-20-28/h6-7,9-12,15-18,25,28-29,32-34,38,50-51H,5,8,13-14,19-24H2,1-4H3,(H,41,52)(H2,42,44,53)(H,43,46,47)/t32-,33+,34-,38+/m0/s1
InChIKeyIDLOKINWITUJRI-VIBCZQBBSA-N
MW741.94 g/mol
LogP4.06
Rot. Bonds14

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

(2S,3S,4R,5R)-5-[2-[[2-[tert-butyl(cyclohexyl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10234071) has the molecular formula C40H55N9O5 and a molecular weight of 741.94 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-[[2-[tert-butyl(cyclohexyl)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-[tert-butyl(cyclohexyl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID10234071
Molecular FormulaC40H55N9O5
Molecular Weight741.94 g/mol
Exact Mass741.43
IUPAC Name(2S,3S,4R,5R)-5-[2-[[2-[tert-butyl(cyclohexyl)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(C4CCCCC4)C(C)(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H55N9O5/c1-5-41-37(52)34-32(50)33(51)38(54-34)48-25-45-31-35(43-23-29(26-15-9-6-10-16-26)27-17-11-7-12-18-27)46-30(47-36(31)48)24-44-39(53)42-21-22-49(40(2,3)4)28-19-13-8-14-20-28/h6-7,9-12,15-18,25,28-29,32-34,38,50-51H,5,8,13-14,19-24H2,1-4H3,(H,41,52)(H2,42,44,53)(H,43,46,47)/t32-,33+,34-,38+/m0/s1
InChIKeyIDLOKINWITUJRI-VIBCZQBBSA-N
XLogP4.06
TPSA178.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.94
LogP ≤ 54.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-[2-[[2-[tert-butyl(cyclohexyl)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-[tert-butyl(cyclohexyl)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-[tert-butyl(cyclohexyl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 10234071) is (2S,3S,4R,5R)-5-[2-[[2-[tert-butyl(cyclohexyl)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-[tert-butyl(cyclohexyl)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-[tert-butyl(cyclohexyl)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(C4CCCCC4)C(C)(C)C)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-[[2-[tert-butyl(cyclohexyl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is IDLOKINWITUJRI-VIBCZQBBSA-N. The full InChI is InChI=1S/C40H55N9O5/c1-5-41-37(52)34-32(50)33(51)38(54-34)48-25-45-31-35(43-23-29(26-15-9-6-10-16-26)27-17-11-7-12-18-27)46-30(47-36(31)48)24-44-39(53)42-21-22-49(40(2,3)4)28-19-13-8-14-20-28/h6-7,9-12,15-18,25,28-29,32-34,38,50-51H,5,8,13-14,19-24H2,1-4H3,(H,41,52)(H2,42,44,53)(H,43,46,47)/t32-,33+,34-,38+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-[[2-[tert-butyl(cyclohexyl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-[[2-[tert-butyl(cyclohexyl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 741.94 g/mol, XLogP of 4.06, 14 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-[tert-butyl(cyclohexyl)amino]ethylcarbamoylamino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10234071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).