(5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid

C16H24N4O7S3 — CID 123261073

IUPAC(5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid
SMILESCC(=O)C[C@H]1CSSSC[C@@H](C(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C16H24N4O7S3/c1-8(21)3-10-6-28-30-29-7-11(16(26)27)20-13(23)5-17-12(22)4-18-14(24)9(2)19-15(10)25/h9-11H,3-7H2,1-2H3,(H,17,22)(H,18,24)(H,19,25)(H,20,23)(H,26,27)/t9-,10-,11-/m0/s1
InChIKeyDPQQTFAXLGNOLD-DCAQKATOSA-N
MW480.59 g/mol
LogP-1.07
Rot. Bonds3

About (5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid

(5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid (PubChem CID 123261073) has the molecular formula C16H24N4O7S3 and a molecular weight of 480.59 g/mol. Its IUPAC name is (5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid.

Molecular Properties

Compound Name(5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid
PubChem CID123261073
Molecular FormulaC16H24N4O7S3
Molecular Weight480.59 g/mol
Exact Mass480.08
IUPAC Name(5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid
SMILESCC(=O)C[C@H]1CSSSC[C@@H](C(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C16H24N4O7S3/c1-8(21)3-10-6-28-30-29-7-11(16(26)27)20-13(23)5-17-12(22)4-18-14(24)9(2)19-15(10)25/h9-11H,3-7H2,1-2H3,(H,17,22)(H,18,24)(H,19,25)(H,20,23)(H,26,27)/t9-,10-,11-/m0/s1
InChIKeyDPQQTFAXLGNOLD-DCAQKATOSA-N
XLogP-1.07
TPSA170.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid?
The IUPAC name of (5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid (CID 123261073) is (5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid.
What is the SMILES notation for (5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid?
The canonical SMILES for (5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid is CC(=O)C[C@H]1CSSSC[C@@H](C(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC1=O.
What is the InChIKey of (5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid?
The InChIKey is DPQQTFAXLGNOLD-DCAQKATOSA-N. The full InChI is InChI=1S/C16H24N4O7S3/c1-8(21)3-10-6-28-30-29-7-11(16(26)27)20-13(23)5-17-12(22)4-18-14(24)9(2)19-15(10)25/h9-11H,3-7H2,1-2H3,(H,17,22)(H,18,24)(H,19,25)(H,20,23)(H,26,27)/t9-,10-,11-/m0/s1.
What are the key properties of (5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid?
(5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of -1.07, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,14S,17R)-14-methyl-7,10,13,16-tetraoxo-17-(2-oxopropyl)-1,2,3-trithia-6,9,12,15-tetrazacyclooctadecane-5-carboxylic acid is sourced from PubChem (CID 123261073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).