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

C39H53N9O5 — CID 10233977

IUPAC(2S,3S,4R,5R)-5-[2-[[[2-[cyclopentyl(propan-2-yl)amino]ethyl-methylcarbamoyl]amino]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)N(C)CCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H53N9O5/c1-5-40-37(51)34-32(49)33(50)38(53-34)48-24-43-31-35(41-22-29(26-14-8-6-9-15-26)27-16-10-7-11-17-27)44-30(45-36(31)48)23-42-39(52)46(4)20-21-47(25(2)3)28-18-12-13-19-28/h6-11,14-17,24-25,28-29,32-34,38,49-50H,5,12-13,18-23H2,1-4H3,(H,40,51)(H,42,52)(H,41,44,45)/t32-,33+,34-,38+/m0/s1
InChIKeyOJUDNUPYVBYUMD-VIBCZQBBSA-N
MW727.91 g/mol
LogP3.62
Rot. Bonds15

About (2S,3S,4R,5R)-5-[2-[[[2-[cyclopentyl(propan-2-yl)amino]ethyl-methylcarbamoyl]amino]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]ethyl-methylcarbamoyl]amino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10233977) has the molecular formula C39H53N9O5 and a molecular weight of 727.91 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-[[[2-[cyclopentyl(propan-2-yl)amino]ethyl-methylcarbamoyl]amino]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]ethyl-methylcarbamoyl]amino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID10233977
Molecular FormulaC39H53N9O5
Molecular Weight727.91 g/mol
Exact Mass727.42
IUPAC Name(2S,3S,4R,5R)-5-[2-[[[2-[cyclopentyl(propan-2-yl)amino]ethyl-methylcarbamoyl]amino]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)N(C)CCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H53N9O5/c1-5-40-37(51)34-32(49)33(50)38(53-34)48-24-43-31-35(41-22-29(26-14-8-6-9-15-26)27-16-10-7-11-17-27)44-30(45-36(31)48)23-42-39(52)46(4)20-21-47(25(2)3)28-18-12-13-19-28/h6-11,14-17,24-25,28-29,32-34,38,49-50H,5,12-13,18-23H2,1-4H3,(H,40,51)(H,42,52)(H,41,44,45)/t32-,33+,34-,38+/m0/s1
InChIKeyOJUDNUPYVBYUMD-VIBCZQBBSA-N
XLogP3.62
TPSA170.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Related Compounds

5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
CID 87932722
CID 87932722
5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 18427380
2-[cyclopentyl(propan-2-yl)amino]-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]ethanesulfonamide
CID 10190225
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129
1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea
CID 21360612
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-pyrrolidin-1-ylpurine-2-carboxamide
CID 18345894
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(propan-2-ylamino)propyl]purine-2-carboxamide
CID 10211404
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 58681714

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-[[[2-[cyclopentyl(propan-2-yl)amino]ethyl-methylcarbamoyl]amino]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]ethyl-methylcarbamoyl]amino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 10233977) is (2S,3S,4R,5R)-5-[2-[[[2-[cyclopentyl(propan-2-yl)amino]ethyl-methylcarbamoyl]amino]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]ethyl-methylcarbamoyl]amino]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]ethyl-methylcarbamoyl]amino]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)N(C)CCN(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]ethyl-methylcarbamoyl]amino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is OJUDNUPYVBYUMD-VIBCZQBBSA-N. The full InChI is InChI=1S/C39H53N9O5/c1-5-40-37(51)34-32(49)33(50)38(53-34)48-24-43-31-35(41-22-29(26-14-8-6-9-15-26)27-16-10-7-11-17-27)44-30(45-36(31)48)23-42-39(52)46(4)20-21-47(25(2)3)28-18-12-13-19-28/h6-11,14-17,24-25,28-29,32-34,38,49-50H,5,12-13,18-23H2,1-4H3,(H,40,51)(H,42,52)(H,41,44,45)/t32-,33+,34-,38+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-[[[2-[cyclopentyl(propan-2-yl)amino]ethyl-methylcarbamoyl]amino]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]ethyl-methylcarbamoyl]amino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 727.91 g/mol, XLogP of 3.62, 15 rotatable bonds, 5 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]ethyl-methylcarbamoyl]amino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10233977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).