[(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C21H28N2O9 — CID 130198976

IUPAC[(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@H]2COCC[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C21H28N2O9/c1-11(2)20(26)32-15-7-9-29-10-14(21(27)30-12(15)3)23-19(25)17-18(31-13(4)24)16(28-5)6-8-22-17/h6,8,11-12,14-15H,7,9-10H2,1-5H3,(H,23,25)/t12-,14-,15+/m0/s1
InChIKeyJJSODZYPFUGRFI-AEGPPILISA-N
MW452.46 g/mol
LogP1.03
Rot. Bonds6

About [(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 130198976) has the molecular formula C21H28N2O9 and a molecular weight of 452.46 g/mol. Its IUPAC name is [(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID130198976
Molecular FormulaC21H28N2O9
Molecular Weight452.46 g/mol
Exact Mass452.18
IUPAC Name[(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@H]2COCC[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C21H28N2O9/c1-11(2)20(26)32-15-7-9-29-10-14(21(27)30-12(15)3)23-19(25)17-18(31-13(4)24)16(28-5)6-8-22-17/h6,8,11-12,14-15H,7,9-10H2,1-5H3,(H,23,25)/t12-,14-,15+/m0/s1
InChIKeyJJSODZYPFUGRFI-AEGPPILISA-N
XLogP1.03
TPSA139.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 130198744
[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 130196634
[(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
CID 121455411
[2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118199148
[2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144877426
3-hydroxy-4-methoxy-N-[(3S,8R,9S)-9-methyl-2-oxo-8-propoxy-1,5-dioxonan-3-yl]pyridine-2-carboxamide
CID 130198937
[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123694939
[2-[[7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123593525
[4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate
CID 118653386
[3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123367677
[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118653361
[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
CID 59653317

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 130198976) is [(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@H]2COCC[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(C)=O.
What is the InChIKey of [(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is JJSODZYPFUGRFI-AEGPPILISA-N. The full InChI is InChI=1S/C21H28N2O9/c1-11(2)20(26)32-15-7-9-29-10-14(21(27)30-12(15)3)23-19(25)17-18(31-13(4)24)16(28-5)6-8-22-17/h6,8,11-12,14-15H,7,9-10H2,1-5H3,(H,23,25)/t12-,14-,15+/m0/s1.
What are the key properties of [(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 452.46 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 130198976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).