4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid

C16H22N4O8S2 — CID 141046834

IUPAC4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid
SMILESNC1CSSC2(C(=O)CCC(N)C(=O)C2(N)C(=O)O)C(=O)C(N)CCC(=O)OC1=O
InChIInChI=1S/C16H22N4O8S2/c17-6-1-3-9(21)16(15(20,11(6)23)14(26)27)12(24)7(18)2-4-10(22)28-13(25)8(19)5-29-30-16/h6-8H,1-5,17-20H2,(H,26,27)
InChIKeyQQWXEHPGSDTDJP-UHFFFAOYSA-N
MW462.51 g/mol
LogP-2.76
Rot. Bonds1

About 4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid

4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid (PubChem CID 141046834) has the molecular formula C16H22N4O8S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid.

Molecular Properties

Compound Name4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid
PubChem CID141046834
Molecular FormulaC16H22N4O8S2
Molecular Weight462.51 g/mol
Exact Mass462.09
IUPAC Name4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid
SMILESNC1CSSC2(C(=O)CCC(N)C(=O)C2(N)C(=O)O)C(=O)C(N)CCC(=O)OC1=O
InChIInChI=1S/C16H22N4O8S2/c17-6-1-3-9(21)16(15(20,11(6)23)14(26)27)12(24)7(18)2-4-10(22)28-13(25)8(19)5-29-30-16/h6-8H,1-5,17-20H2,(H,26,27)
InChIKeyQQWXEHPGSDTDJP-UHFFFAOYSA-N
XLogP-2.76
TPSA235.96 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 5-2.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2,7-diamino-8-oxo-9-oxa-4,5-dithiaspiro[2.7]decane-2-carboxylic acid
CID 141083855
(3R)-3-amino-6-methylideneoxan-2-one
CID 11094626
5-amino-7,7-dimethyloxepane-2,6-dione
CID 118241040
(3S)-3-aminooxolane-2,5-dione;zinc
CID 174884876
trans-(5R,10R)-5,10-diamino-1,3-dioxa-7,8-dithia-2-selenacycloundecane-4,11-dione
CID 141179999
5,10-diamino-1,3-dioxa-7,8-dithia-2-selenacycloundecane-4,11-dione
CID 14767706
carbamic acid;oxolane-2,5-dione
CID 174883568
[(3S)-2,6-dioxooxan-3-yl]carbamothioic S-acid
CID 163933241
(8S)-8-amino-10-benzyl-1,6-dioxacycloundecane-2,5,7,11-tetrone
CID 174780555
3-cyclopropyl-4-oxooxane-3-carboxylic acid
CID 106470019
but-2-enedioic acid;oxolane-2,5-dione
CID 160630986
(2,6-dioxooxan-3-yl) prop-2-enoate
CID 150861721

Frequently Asked Questions

What is the IUPAC name of 4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid?
The IUPAC name of 4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid (CID 141046834) is 4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid.
What is the SMILES notation for 4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid?
The canonical SMILES for 4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid is NC1CSSC2(C(=O)CCC(N)C(=O)C2(N)C(=O)O)C(=O)C(N)CCC(=O)OC1=O.
What is the InChIKey of 4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid?
The InChIKey is QQWXEHPGSDTDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O8S2/c17-6-1-3-9(21)16(15(20,11(6)23)14(26)27)12(24)7(18)2-4-10(22)28-13(25)8(19)5-29-30-16/h6-8H,1-5,17-20H2,(H,26,27).
What are the key properties of 4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid?
4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid has a molecular weight of 462.51 g/mol, XLogP of -2.76, 1 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,11,17-tetraamino-1,5,12,14,18-pentaoxo-13-oxa-8,9-dithiaspiro[6.11]octadecane-6-carboxylic acid is sourced from PubChem (CID 141046834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).