[(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C27H36N2O9 — CID 59036861

IUPAC[(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCC[C@H]1C(=O)OC[C@H](NC(=O)c2nccc(C)c2OC(=O)CCC2CC2)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C27H36N2O9/c1-6-18-23(38-25(32)14(2)3)16(5)36-27(34)19(13-35-26(18)33)29-24(31)21-22(15(4)11-12-28-21)37-20(30)10-9-17-7-8-17/h11-12,14,16-19,23H,6-10,13H2,1-5H3,(H,29,31)/t16-,18+,19-,23-/m0/s1
InChIKeyFFOANCHDFORXCC-FAODYONGSA-N
MW532.59 g/mol
LogP2.67
Rot. Bonds9

About [(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 59036861) has the molecular formula C27H36N2O9 and a molecular weight of 532.59 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID59036861
Molecular FormulaC27H36N2O9
Molecular Weight532.59 g/mol
Exact Mass532.24
IUPAC Name[(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCC[C@H]1C(=O)OC[C@H](NC(=O)c2nccc(C)c2OC(=O)CCC2CC2)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C27H36N2O9/c1-6-18-23(38-25(32)14(2)3)16(5)36-27(34)19(13-35-26(18)33)29-24(31)21-22(15(4)11-12-28-21)37-20(30)10-9-17-7-8-17/h11-12,14,16-19,23H,6-10,13H2,1-5H3,(H,29,31)/t16-,18+,19-,23-/m0/s1
InChIKeyFFOANCHDFORXCC-FAODYONGSA-N
XLogP2.67
TPSA147.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate with MolForge

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Related Compounds

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate
CID 20636677
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate
CID 20636708
[3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20636700
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate
CID 20636679
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2-ethylhexanoate
CID 20636652
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-propylbenzoate
CID 20636672
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate
CID 20636659
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2,5-dichloropyridine-3-carboxylate
CID 20636647
[2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] pent-4-enoate
CID 18681770
[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(2-phenylacetyl)oxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59653333
[8-benzyl-3-[[3-(ethoxycarbonyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20761379
[2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123594000

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 59036861) is [(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CC[C@H]1C(=O)OC[C@H](NC(=O)c2nccc(C)c2OC(=O)CCC2CC2)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is FFOANCHDFORXCC-FAODYONGSA-N. The full InChI is InChI=1S/C27H36N2O9/c1-6-18-23(38-25(32)14(2)3)16(5)36-27(34)19(13-35-26(18)33)29-24(31)21-22(15(4)11-12-28-21)37-20(30)10-9-17-7-8-17/h11-12,14,16-19,23H,6-10,13H2,1-5H3,(H,29,31)/t16-,18+,19-,23-/m0/s1.
What are the key properties of [(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 532.59 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 59036861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).