(10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide

C23H36FN3O6 — CID 164610212

IUPAC(10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2C[C@H](F)C[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C23H36FN3O6/c1-14(2)9-16(20(29)23(3)13-33-23)25-21(30)17-12-32-8-6-4-5-7-19(28)27-11-15(24)10-18(27)22(31)26-17/h14-18H,4-13H2,1-3H3,(H,25,30)(H,26,31)/t15-,16+,17+,18+,23-/m1/s1
InChIKeyLUPXHLYUJILCJO-RBIWONGKSA-N
MW469.55 g/mol
LogP0.89
Rot. Bonds6

About (10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide

(10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide (PubChem CID 164610212) has the molecular formula C23H36FN3O6 and a molecular weight of 469.55 g/mol. Its IUPAC name is (10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide.

Molecular Properties

Compound Name(10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide
PubChem CID164610212
Molecular FormulaC23H36FN3O6
Molecular Weight469.55 g/mol
Exact Mass469.26
IUPAC Name(10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2C[C@H](F)C[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C23H36FN3O6/c1-14(2)9-16(20(29)23(3)13-33-23)25-21(30)17-12-32-8-6-4-5-7-19(28)27-11-15(24)10-18(27)22(31)26-17/h14-18H,4-13H2,1-3H3,(H,25,30)(H,26,31)/t15-,16+,17+,18+,23-/m1/s1
InChIKeyLUPXHLYUJILCJO-RBIWONGKSA-N
XLogP0.89
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide?
The IUPAC name of (10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide (CID 164610212) is (10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide.
What is the SMILES notation for (10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide?
The canonical SMILES for (10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2C[C@H](F)C[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide?
The InChIKey is LUPXHLYUJILCJO-RBIWONGKSA-N. The full InChI is InChI=1S/C23H36FN3O6/c1-14(2)9-16(20(29)23(3)13-33-23)25-21(30)17-12-32-8-6-4-5-7-19(28)27-11-15(24)10-18(27)22(31)26-17/h14-18H,4-13H2,1-3H3,(H,25,30)(H,26,31)/t15-,16+,17+,18+,23-/m1/s1.
What are the key properties of (10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide?
(10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,15R)-15-fluoro-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.3.0]hexadecane-10-carboxamide is sourced from PubChem (CID 164610212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).