[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate

C29H32N4O9 — CID 164541235

IUPAC[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H32N4O9/c1-3-15(2)23(27(37)40-14-21-24(35)25(36)26(42-21)33-28(38)31-22(34)12-30-33)32-29(39)41-13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-12,15,20-21,23-26,35-36H,3,13-14H2,1-2H3,(H,32,39)(H,31,34,38)/t15-,21-,23-,24-,25-,26-/m1/s1
InChIKeyXTQGRCYMJSCWMG-YCUWRZNESA-N
MW580.59 g/mol
LogP1.05
Rot. Bonds9

About [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate

[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate (PubChem CID 164541235) has the molecular formula C29H32N4O9 and a molecular weight of 580.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
PubChem CID164541235
Molecular FormulaC29H32N4O9
Molecular Weight580.59 g/mol
Exact Mass580.22
IUPAC Name[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H32N4O9/c1-3-15(2)23(27(37)40-14-21-24(35)25(36)26(42-21)33-28(38)31-22(34)12-30-33)32-29(39)41-13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-12,15,20-21,23-26,35-36H,3,13-14H2,1-2H3,(H,32,39)(H,31,34,38)/t15-,21-,23-,24-,25-,26-/m1/s1
InChIKeyXTQGRCYMJSCWMG-YCUWRZNESA-N
XLogP1.05
TPSA182.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate with MolForge

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Related Compounds

(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoic acid;1H-pyridin-2-one
CID 70089356
2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 164541213
propan-2-yl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 164541226
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
[(3S)-2,5-dioxopyrrolidin-3-yl] (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 22876191
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
benzyl (2S)-2-[[[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 164803680
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate (CID 164541235) is [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate is CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate?
The InChIKey is XTQGRCYMJSCWMG-YCUWRZNESA-N. The full InChI is InChI=1S/C29H32N4O9/c1-3-15(2)23(27(37)40-14-21-24(35)25(36)26(42-21)33-28(38)31-22(34)12-30-33)32-29(39)41-13-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-12,15,20-21,23-26,35-36H,3,13-14H2,1-2H3,(H,32,39)(H,31,34,38)/t15-,21-,23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate?
[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate has a molecular weight of 580.59 g/mol, XLogP of 1.05, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate is sourced from PubChem (CID 164541235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).