(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid

C20H28N4O12 — CID 177496276

IUPAC(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
SMILESO=C1CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCC(C(=O)O)N1
InChIInChI=1S/C20H28N4O12/c25-13-5-1-9(17(29)30)21-14(26)6-2-11(19(33)34)23-16(28)8-4-12(20(35)36)24-15(27)7-3-10(22-13)18(31)32/h9-12H,1-8H2,(H,21,26)(H,22,25)(H,23,28)(H,24,27)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t9-,10-,11-,12?/m0/s1
InChIKeyBFPWJUHDEIXWFR-XOGOEWOHSA-N
MW516.46 g/mol
LogP-2.60
Rot. Bonds4

About (2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid

(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid (PubChem CID 177496276) has the molecular formula C20H28N4O12 and a molecular weight of 516.46 g/mol. Its IUPAC name is (2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid.

Molecular Properties

Compound Name(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
PubChem CID177496276
Molecular FormulaC20H28N4O12
Molecular Weight516.46 g/mol
Exact Mass516.17
IUPAC Name(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
SMILESO=C1CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCC(C(=O)O)N1
InChIInChI=1S/C20H28N4O12/c25-13-5-1-9(17(29)30)21-14(26)6-2-11(19(33)34)23-16(28)8-4-12(20(35)36)24-15(27)7-3-10(22-13)18(31)32/h9-12H,1-8H2,(H,21,26)(H,22,25)(H,23,28)(H,24,27)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t9-,10-,11-,12?/m0/s1
InChIKeyBFPWJUHDEIXWFR-XOGOEWOHSA-N
XLogP-2.60
TPSA265.60 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 5-2.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-oxo(2,3,4,5-13C4,115N)azolidine-2-carboxylic acid
CID 76973407
chromium;tris((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 170846266
5-oxopyrrolidine-2-carboxylic acid;dihydrate
CID 175519070
iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 90659612
carbamic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 158032480
diphenylmethanone;5-oxopyrrolidine-2-carboxylic acid
CID 174442978
ethane;6-oxopiperidine-2-carboxylic acid
CID 143229288
(2R)-5-oxopyrrolidine-2-carbonyl iodide
CID 89494882
hexadecan-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 174998702
hexadecan-1-ol;5-oxopyrrolidine-2-carboxylic acid
CID 175097851
(2S)-5-oxopyrrolidine-2-carboxylate
CID 5289118
methane;(2S)-4-oxoazetidine-2-carboxylic acid
CID 143306499

Frequently Asked Questions

What is the IUPAC name of (2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid?
The IUPAC name of (2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid (CID 177496276) is (2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid.
What is the SMILES notation for (2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid?
The canonical SMILES for (2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid is O=C1CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCC(C(=O)O)N1.
What is the InChIKey of (2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid?
The InChIKey is BFPWJUHDEIXWFR-XOGOEWOHSA-N. The full InChI is InChI=1S/C20H28N4O12/c25-13-5-1-9(17(29)30)21-14(26)6-2-11(19(33)34)23-16(28)8-4-12(20(35)36)24-15(27)7-3-10(22-13)18(31)32/h9-12H,1-8H2,(H,21,26)(H,22,25)(H,23,28)(H,24,27)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t9-,10-,11-,12?/m0/s1.
What are the key properties of (2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid?
(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid has a molecular weight of 516.46 g/mol, XLogP of -2.60, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid is sourced from PubChem (CID 177496276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).