(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C26H32N4O5 — CID 133067663

IUPAC(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2ccccc2OCCNC1=O
InChIInChI=1S/C26H32N4O5/c1-17(2)23-26(34)28-14-15-35-21-11-7-6-10-19(21)24(32)29-20(16-22(31)30-23)25(33)27-13-12-18-8-4-3-5-9-18/h3-11,17,20,23H,12-16H2,1-2H3,(H,27,33)(H,28,34)(H,29,32)(H,30,31)/t20-,23-/m0/s1
InChIKeyOOGRMXKMYAMURM-REWPJTCUSA-N
MW480.57 g/mol
LogP1.18
Rot. Bonds5

About (7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133067663) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is (7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

Compound Name(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID133067663
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2ccccc2OCCNC1=O
InChIInChI=1S/C26H32N4O5/c1-17(2)23-26(34)28-14-15-35-21-11-7-6-10-19(21)24(32)29-20(16-22(31)30-23)25(33)27-13-12-18-8-4-3-5-9-18/h3-11,17,20,23H,12-16H2,1-2H3,(H,27,33)(H,28,34)(H,29,32)(H,30,31)/t20-,23-/m0/s1
InChIKeyOOGRMXKMYAMURM-REWPJTCUSA-N
XLogP1.18
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The IUPAC name of (7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133067663) is (7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.
What is the SMILES notation for (7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The canonical SMILES for (7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2ccccc2OCCNC1=O.
What is the InChIKey of (7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is OOGRMXKMYAMURM-REWPJTCUSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-17(2)23-26(34)28-14-15-35-21-11-7-6-10-19(21)24(32)29-20(16-22(31)30-23)25(33)27-13-12-18-8-4-3-5-9-18/h3-11,17,20,23H,12-16H2,1-2H3,(H,27,33)(H,28,34)(H,29,32)(H,30,31)/t20-,23-/m0/s1.
What are the key properties of (7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133067663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).