(4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid

C22H19N3O8S2 — CID 86282459

IUPAC(4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid
SMILESCc1cc2cc(c1)C(=O)SC[C@H](C(=O)O)NC(=O)c1cccc(n1)C(=O)N[C@@H](C(=O)O)CSC2=O
InChIInChI=1S/C22H19N3O8S2/c1-10-5-11-7-12(6-10)22(33)35-9-16(20(30)31)25-18(27)14-4-2-3-13(23-14)17(26)24-15(19(28)29)8-34-21(11)32/h2-7,15-16H,8-9H2,1H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/t15-,16-/m1/s1
InChIKeyHAHBHUKYPREUHH-HZPDHXFCSA-N
MW517.54 g/mol
LogP1.22
Rot. Bonds2

About (4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid

(4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid (PubChem CID 86282459) has the molecular formula C22H19N3O8S2 and a molecular weight of 517.54 g/mol. Its IUPAC name is (4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid.

Molecular Properties

Compound Name(4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid
PubChem CID86282459
Molecular FormulaC22H19N3O8S2
Molecular Weight517.54 g/mol
Exact Mass517.06
IUPAC Name(4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid
SMILESCc1cc2cc(c1)C(=O)SC[C@H](C(=O)O)NC(=O)c1cccc(n1)C(=O)N[C@@H](C(=O)O)CSC2=O
InChIInChI=1S/C22H19N3O8S2/c1-10-5-11-7-12(6-10)22(33)35-9-16(20(30)31)25-18(27)14-4-2-3-13(23-14)17(26)24-15(19(28)29)8-34-21(11)32/h2-7,15-16H,8-9H2,1H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/t15-,16-/m1/s1
InChIKeyHAHBHUKYPREUHH-HZPDHXFCSA-N
XLogP1.22
TPSA179.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid?
The IUPAC name of (4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid (CID 86282459) is (4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid.
What is the SMILES notation for (4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid?
The canonical SMILES for (4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid is Cc1cc2cc(c1)C(=O)SC[C@H](C(=O)O)NC(=O)c1cccc(n1)C(=O)N[C@@H](C(=O)O)CSC2=O.
What is the InChIKey of (4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid?
The InChIKey is HAHBHUKYPREUHH-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H19N3O8S2/c1-10-5-11-7-12(6-10)22(33)35-9-16(20(30)31)25-18(27)14-4-2-3-13(23-14)17(26)24-15(19(28)29)8-34-21(11)32/h2-7,15-16H,8-9H2,1H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/t15-,16-/m1/s1.
What are the key properties of (4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid?
(4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid has a molecular weight of 517.54 g/mol, XLogP of 1.22, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,16S)-10-methyl-2,7,13,18-tetraoxo-6,14-dithia-3,17,23-triazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-4,16-dicarboxylic acid is sourced from PubChem (CID 86282459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).