(11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide

C15H23N5O5S2 — CID 177437326

IUPAC(11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide
SMILESCC(=O)NC1CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C15H23N5O5S2/c1-8(21)18-10-7-27-26-6-9(13(16)23)19-15(25)11-3-2-4-20(11)12(22)5-17-14(10)24/h9-11H,2-7H2,1H3,(H2,16,23)(H,17,24)(H,18,21)(H,19,25)/t9-,10?,11-/m0/s1
InChIKeyWWDBFHFZPBSMHF-JRUYECLLSA-N
MW417.51 g/mol
LogP-2.04
Rot. Bonds2

About (11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide

(11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide (PubChem CID 177437326) has the molecular formula C15H23N5O5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide.

Molecular Properties

Compound Name(11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide
PubChem CID177437326
Molecular FormulaC15H23N5O5S2
Molecular Weight417.51 g/mol
Exact Mass417.11
IUPAC Name(11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide
SMILESCC(=O)NC1CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C15H23N5O5S2/c1-8(21)18-10-7-27-26-6-9(13(16)23)19-15(25)11-3-2-4-20(11)12(22)5-17-14(10)24/h9-11H,2-7H2,1H3,(H2,16,23)(H,17,24)(H,18,21)(H,19,25)/t9-,10?,11-/m0/s1
InChIKeyWWDBFHFZPBSMHF-JRUYECLLSA-N
XLogP-2.04
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide?
The IUPAC name of (11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide (CID 177437326) is (11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide.
What is the SMILES notation for (11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide?
The canonical SMILES for (11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide is CC(=O)NC1CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O.
What is the InChIKey of (11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide?
The InChIKey is WWDBFHFZPBSMHF-JRUYECLLSA-N. The full InChI is InChI=1S/C15H23N5O5S2/c1-8(21)18-10-7-27-26-6-9(13(16)23)19-15(25)11-3-2-4-20(11)12(22)5-17-14(10)24/h9-11H,2-7H2,1H3,(H2,16,23)(H,17,24)(H,18,21)(H,19,25)/t9-,10?,11-/m0/s1.
What are the key properties of (11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide?
(11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide has a molecular weight of 417.51 g/mol, XLogP of -2.04, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14S)-6-acetamido-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.3.0]heptadecane-11-carboxamide is sourced from PubChem (CID 177437326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).