(14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide

C26H42N4O7 — CID 166778287

IUPAC(14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide
SMILESCC(C)CC(NC(=O)[C@@H]1COCCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C26H42N4O7/c1-17(2)13-18(23(33)26(3)16-37-26)28-24(34)19-15-36-12-7-5-4-6-10-21(31)27-14-22(32)30-11-8-9-20(30)25(35)29-19/h17-20H,4-16H2,1-3H3,(H,27,31)(H,28,34)(H,29,35)/t18?,19-,20-,26+/m0/s1
InChIKeyFQXFPJCBQXLSMF-QFUJIHJESA-N
MW522.64 g/mol
LogP0.45
Rot. Bonds6

About (14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide

(14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide (PubChem CID 166778287) has the molecular formula C26H42N4O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is (14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide.

Molecular Properties

Compound Name(14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide
PubChem CID166778287
Molecular FormulaC26H42N4O7
Molecular Weight522.64 g/mol
Exact Mass522.31
IUPAC Name(14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide
SMILESCC(C)CC(NC(=O)[C@@H]1COCCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C26H42N4O7/c1-17(2)13-18(23(33)26(3)16-37-26)28-24(34)19-15-36-12-7-5-4-6-10-21(31)27-14-22(32)30-11-8-9-20(30)25(35)29-19/h17-20H,4-16H2,1-3H3,(H,27,31)(H,28,34)(H,29,35)/t18?,19-,20-,26+/m0/s1
InChIKeyFQXFPJCBQXLSMF-QFUJIHJESA-N
XLogP0.45
TPSA146.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide?
The IUPAC name of (14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide (CID 166778287) is (14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide.
What is the SMILES notation for (14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide?
The canonical SMILES for (14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide is CC(C)CC(NC(=O)[C@@H]1COCCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide?
The InChIKey is FQXFPJCBQXLSMF-QFUJIHJESA-N. The full InChI is InChI=1S/C26H42N4O7/c1-17(2)13-18(23(33)26(3)16-37-26)28-24(34)19-15-36-12-7-5-4-6-10-21(31)27-14-22(32)30-11-8-9-20(30)25(35)29-19/h17-20H,4-16H2,1-3H3,(H,27,31)(H,28,34)(H,29,35)/t18?,19-,20-,26+/m0/s1.
What are the key properties of (14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide?
(14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide has a molecular weight of 522.64 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17S)-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,16-trioxo-12-oxa-1,4,15-triazabicyclo[15.3.0]icosane-14-carboxamide is sourced from PubChem (CID 166778287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).