methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate

C19H32N2O7 — CID 118710407

IUPACmethyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1C[C@@H]2O[C@@H](C(=O)N[C@H](CO)CC(C)C)[C@@H](O2)C1=O
InChIInChI=1S/C19H32N2O7/c1-10(2)6-12(9-22)20-17(23)15-16-18(24)21(8-14(27-15)28-16)13(7-11(3)4)19(25)26-5/h10-16,22H,6-9H2,1-5H3,(H,20,23)/t12-,13-,14+,15+,16+/m0/s1
InChIKeyPCZHJBMSSIXLMR-AALSBFMBSA-N
MW400.47 g/mol
LogP0.05
Rot. Bonds9

About methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate

methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate (PubChem CID 118710407) has the molecular formula C19H32N2O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate
PubChem CID118710407
Molecular FormulaC19H32N2O7
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC Namemethyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1C[C@@H]2O[C@@H](C(=O)N[C@H](CO)CC(C)C)[C@@H](O2)C1=O
InChIInChI=1S/C19H32N2O7/c1-10(2)6-12(9-22)20-17(23)15-16-18(24)21(8-14(27-15)28-16)13(7-11(3)4)19(25)26-5/h10-16,22H,6-9H2,1-5H3,(H,20,23)/t12-,13-,14+,15+,16+/m0/s1
InChIKeyPCZHJBMSSIXLMR-AALSBFMBSA-N
XLogP0.05
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate (CID 118710407) is methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N1C[C@@H]2O[C@@H](C(=O)N[C@H](CO)CC(C)C)[C@@H](O2)C1=O.
What is the InChIKey of methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate?
The InChIKey is PCZHJBMSSIXLMR-AALSBFMBSA-N. The full InChI is InChI=1S/C19H32N2O7/c1-10(2)6-12(9-22)20-17(23)15-16-18(24)21(8-14(27-15)28-16)13(7-11(3)4)19(25)26-5/h10-16,22H,6-9H2,1-5H3,(H,20,23)/t12-,13-,14+,15+,16+/m0/s1.
What are the key properties of methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate?
methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate has a molecular weight of 400.47 g/mol, XLogP of 0.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R,5R,7R)-7-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]-4-methylpentanoate is sourced from PubChem (CID 118710407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).