(10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide

C24H39N3O6 — CID 166778293

IUPAC(10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CCCC[C@H]2C(=O)N1)C(=O)C1(C)CO1
InChIInChI=1S/C24H39N3O6/c1-16(2)13-17(21(29)24(3)15-33-24)25-22(30)18-14-32-12-8-4-5-10-20(28)27-11-7-6-9-19(27)23(31)26-18/h16-19H,4-15H2,1-3H3,(H,25,30)(H,26,31)/t17-,18-,19-,24?/m0/s1
InChIKeyKEARFWHDBPWDLV-PNJSRGJASA-N
MW465.59 g/mol
LogP1.33
Rot. Bonds6

About (10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide

(10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide (PubChem CID 166778293) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is (10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide.

Molecular Properties

Compound Name(10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide
PubChem CID166778293
Molecular FormulaC24H39N3O6
Molecular Weight465.59 g/mol
Exact Mass465.28
IUPAC Name(10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CCCC[C@H]2C(=O)N1)C(=O)C1(C)CO1
InChIInChI=1S/C24H39N3O6/c1-16(2)13-17(21(29)24(3)15-33-24)25-22(30)18-14-32-12-8-4-5-10-20(28)27-11-7-6-9-19(27)23(31)26-18/h16-19H,4-15H2,1-3H3,(H,25,30)(H,26,31)/t17-,18-,19-,24?/m0/s1
InChIKeyKEARFWHDBPWDLV-PNJSRGJASA-N
XLogP1.33
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide?
The IUPAC name of (10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide (CID 166778293) is (10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide.
What is the SMILES notation for (10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide?
The canonical SMILES for (10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CCCC[C@H]2C(=O)N1)C(=O)C1(C)CO1.
What is the InChIKey of (10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide?
The InChIKey is KEARFWHDBPWDLV-PNJSRGJASA-N. The full InChI is InChI=1S/C24H39N3O6/c1-16(2)13-17(21(29)24(3)15-33-24)25-22(30)18-14-32-12-8-4-5-10-20(28)27-11-7-6-9-19(27)23(31)26-18/h16-19H,4-15H2,1-3H3,(H,25,30)(H,26,31)/t17-,18-,19-,24?/m0/s1.
What are the key properties of (10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide?
(10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2,12-dioxo-8-oxa-1,11-diazabicyclo[11.4.0]heptadecane-10-carboxamide is sourced from PubChem (CID 166778293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).