trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate

C34H41N3O10 — CID 164950405

IUPACtrans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@@H](O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](O)C1
InChIInChI=1S/C34H41N3O10/c1-19-20(2)46-33(30(45-18-22-12-8-5-9-13-22)28(19)44-17-21-10-6-4-7-11-21)47-29-24(14-23(15-26(29)38)32(41)43-3)35-31(40)25-16-27(39)37-34(42)36-25/h4-13,16,19-20,23-24,26,28-30,33,38H,14-15,17-18H2,1-3H3,(H,35,40)(H2,36,37,39,42)/t19-,20?,23?,24?,26-,28+,29-,30?,33+/m1/s1
InChIKeyALIFVBZKRITKOQ-XYJJRNHJSA-N
MW651.71 g/mol
LogP2.04
Rot. Bonds11

About trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate

trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate (PubChem CID 164950405) has the molecular formula C34H41N3O10 and a molecular weight of 651.71 g/mol. Its IUPAC name is trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate
PubChem CID164950405
Molecular FormulaC34H41N3O10
Molecular Weight651.71 g/mol
Exact Mass651.28
IUPAC Nametrans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@@H](O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](O)C1
InChIInChI=1S/C34H41N3O10/c1-19-20(2)46-33(30(45-18-22-12-8-5-9-13-22)28(19)44-17-21-10-6-4-7-11-21)47-29-24(14-23(15-26(29)38)32(41)43-3)35-31(40)25-16-27(39)37-34(42)36-25/h4-13,16,19-20,23-24,26,28-30,33,38H,14-15,17-18H2,1-3H3,(H,35,40)(H2,36,37,39,42)/t19-,20?,23?,24?,26-,28+,29-,30?,33+/m1/s1
InChIKeyALIFVBZKRITKOQ-XYJJRNHJSA-N
XLogP2.04
TPSA178.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.71
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate with MolForge

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Related Compounds

cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate
CID 167552116
(2S)-2-[(2R,6S)-3-(4-aminobenzoyl)oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 174021562
2-(2-hydroxy-5,6-dimethyl-3-phenylmethoxyoxan-4-yl)oxy-5,6-dimethyl-3-phenylmethoxyoxan-4-ol
CID 162141077
(2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 174021554
methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 165013561
trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 167670576
propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 154734785
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
benzyl (3R,4R,6S)-4,6-dimethyl-5-phenylmethoxy-3-[(2S,5R,6S)-4,5,6-trimethyl-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxyoxane-2-carboxylate
CID 118439311
6-methyl-2-[6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxy-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 163088861
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
[(2S,3R,4S,5R,6R)-2-[[(1S,2R,4R,5R,6S)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-5,6-dimethyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118517814

Frequently Asked Questions

What is the IUPAC name of trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate (CID 164950405) is trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate is COC(=O)C1CC(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@@H](O[C@@H]2OC(C)[C@@H](C)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](O)C1.
What is the InChIKey of trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate?
The InChIKey is ALIFVBZKRITKOQ-XYJJRNHJSA-N. The full InChI is InChI=1S/C34H41N3O10/c1-19-20(2)46-33(30(45-18-22-12-8-5-9-13-22)28(19)44-17-21-10-6-4-7-11-21)47-29-24(14-23(15-26(29)38)32(41)43-3)35-31(40)25-16-27(39)37-34(42)36-25/h4-13,16,19-20,23-24,26,28-30,33,38H,14-15,17-18H2,1-3H3,(H,35,40)(H2,36,37,39,42)/t19-,20?,23?,24?,26-,28+,29-,30?,33+/m1/s1.
What are the key properties of trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate?
trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate has a molecular weight of 651.71 g/mol, XLogP of 2.04, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (4R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 164950405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).