[2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C25H36N2O8 — CID 118199148

IUPAC[2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCCCC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OC(C)=O)COC[C@@H]1OCC1CC1
InChIInChI=1S/C25H36N2O8/c1-5-6-7-18-15(2)34-25(30)19(13-32-14-21(18)33-12-17-8-9-17)27-24(29)22-23(35-16(3)28)20(31-4)10-11-26-22/h10-11,15,17-19,21H,5-9,12-14H2,1-4H3,(H,27,29)/t15-,18-,19-,21-/m0/s1
InChIKeyMRJNYFFZHAAPPN-QTWZMDIBSA-N
MW492.57 g/mol
LogP2.68
Rot. Bonds10

About [2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 118199148) has the molecular formula C25H36N2O8 and a molecular weight of 492.57 g/mol. Its IUPAC name is [2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID118199148
Molecular FormulaC25H36N2O8
Molecular Weight492.57 g/mol
Exact Mass492.25
IUPAC Name[2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCCCC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OC(C)=O)COC[C@@H]1OCC1CC1
InChIInChI=1S/C25H36N2O8/c1-5-6-7-18-15(2)34-25(30)19(13-32-14-21(18)33-12-17-8-9-17)27-24(29)22-23(35-16(3)28)20(31-4)10-11-26-22/h10-11,15,17-19,21H,5-9,12-14H2,1-4H3,(H,27,29)/t15-,18-,19-,21-/m0/s1
InChIKeyMRJNYFFZHAAPPN-QTWZMDIBSA-N
XLogP2.68
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123694939
[2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144877426
[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
[(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 130198976
[2-[[(3S)-7-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995870
[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 130196634
[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
[2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123907839
[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,8S,9S)-9-methyl-8-(3-methylbutyl)-2-oxo-7-phenoxy-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 118199168
[2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118652436
[(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 [2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [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) is [2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is CCCC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OC(C)=O)COC[C@@H]1OCC1CC1.
What is the InChIKey of [2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is MRJNYFFZHAAPPN-QTWZMDIBSA-N. The full InChI is InChI=1S/C25H36N2O8/c1-5-6-7-18-15(2)34-25(30)19(13-32-14-21(18)33-12-17-8-9-17)27-24(29)22-23(35-16(3)28)20(31-4)10-11-26-22/h10-11,15,17-19,21H,5-9,12-14H2,1-4H3,(H,27,29)/t15-,18-,19-,21-/m0/s1.
What are the key properties of [2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 492.57 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 118199148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).