(3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one

C13H23N3O2S2 — CID 59409578

IUPAC(3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one
SMILESCN[C@H]1CSC/C=C/CSC[C@@H](C(=O)CN)NCC1=O
InChIInChI=1S/C13H23N3O2S2/c1-15-10-8-19-4-2-3-5-20-9-11(12(17)6-14)16-7-13(10)18/h2-3,10-11,15-16H,4-9,14H2,1H3/b3-2+/t10-,11-/m0/s1
InChIKeyXWTLDWGMBGOOCZ-ZNRGBCAMSA-N
MW317.48 g/mol
LogP-0.33
Rot. Bonds3

About (3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one

(3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one (PubChem CID 59409578) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is (3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one.

Molecular Properties

Compound Name(3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one
PubChem CID59409578
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name(3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one
SMILESCN[C@H]1CSC/C=C/CSC[C@@H](C(=O)CN)NCC1=O
InChIInChI=1S/C13H23N3O2S2/c1-15-10-8-19-4-2-3-5-20-9-11(12(17)6-14)16-7-13(10)18/h2-3,10-11,15-16H,4-9,14H2,1H3/b3-2+/t10-,11-/m0/s1
InChIKeyXWTLDWGMBGOOCZ-ZNRGBCAMSA-N
XLogP-0.33
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one?
The IUPAC name of (3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one (CID 59409578) is (3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one.
What is the SMILES notation for (3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one?
The canonical SMILES for (3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one is CN[C@H]1CSC/C=C/CSC[C@@H](C(=O)CN)NCC1=O.
What is the InChIKey of (3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one?
The InChIKey is XWTLDWGMBGOOCZ-ZNRGBCAMSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-15-10-8-19-4-2-3-5-20-9-11(12(17)6-14)16-7-13(10)18/h2-3,10-11,15-16H,4-9,14H2,1H3/b3-2+/t10-,11-/m0/s1.
What are the key properties of (3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one?
(3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one has a molecular weight of 317.48 g/mol, XLogP of -0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,11E)-3-(2-aminoacetyl)-7-(methylamino)-1,9-dithia-4-azacyclotridec-11-en-6-one is sourced from PubChem (CID 59409578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).