(2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione

C25H36N6O4 — CID 122164890

IUPAC(2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione
SMILESCCC1N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C25H36N6O4/c1-6-18-25-31-30-24(35-25)16(5)27-22(33)20(13-17-10-8-7-9-11-17)29-23(34)19(12-14(2)3)28-21(32)15(4)26-18/h7-11,14-16,18-20,26H,6,12-13H2,1-5H3,(H,27,33)(H,28,32)(H,29,34)/t15-,16-,18?,19-,20-/m0/s1
InChIKeyFHQMEJIOTNHWOK-RSZITWISSA-N
MW484.60 g/mol
LogP1.95
Rot. Bonds5

About (2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione

(2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione (PubChem CID 122164890) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione.

Molecular Properties

Compound Name(2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione
PubChem CID122164890
Molecular FormulaC25H36N6O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name(2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione
SMILESCCC1N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C25H36N6O4/c1-6-18-25-31-30-24(35-25)16(5)27-22(33)20(13-17-10-8-7-9-11-17)29-23(34)19(12-14(2)3)28-21(32)15(4)26-18/h7-11,14-16,18-20,26H,6,12-13H2,1-5H3,(H,27,33)(H,28,32)(H,29,34)/t15-,16-,18?,19-,20-/m0/s1
InChIKeyFHQMEJIOTNHWOK-RSZITWISSA-N
XLogP1.95
TPSA138.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
The IUPAC name of (2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione (CID 122164890) is (2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione.
What is the SMILES notation for (2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
The canonical SMILES for (2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione is CCC1N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nnc1o2.
What is the InChIKey of (2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
The InChIKey is FHQMEJIOTNHWOK-RSZITWISSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-6-18-25-31-30-24(35-25)16(5)27-22(33)20(13-17-10-8-7-9-11-17)29-23(34)19(12-14(2)3)28-21(32)15(4)26-18/h7-11,14-16,18-20,26H,6,12-13H2,1-5H3,(H,27,33)(H,28,32)(H,29,34)/t15-,16-,18?,19-,20-/m0/s1.
What are the key properties of (2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
(2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione has a molecular weight of 484.60 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-8-(2-methylpropyl)-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione is sourced from PubChem (CID 122164890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).