2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid

C20H24N4O6S3 — CID 118613750

IUPAC2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid
SMILESC[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CC(=O)O)NC2=O
InChIInChI=1S/C20H24N4O6S3/c1-20-10-33-17(24-20)13-9-32-15(22-13)8-21-14(25)6-11(4-2-3-5-31)30-18(28)12(7-16(26)27)23-19(20)29/h2,4,9,11-12,31H,3,5-8,10H2,1H3,(H,21,25)(H,23,29)(H,26,27)/b4-2+/t11-,12+,20+/m1/s1
InChIKeyMWFOONMNVBPVQC-IRUIRIKDSA-N
MW512.64 g/mol
LogP1.16
Rot. Bonds5

About 2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid

2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid (PubChem CID 118613750) has the molecular formula C20H24N4O6S3 and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid
PubChem CID118613750
Molecular FormulaC20H24N4O6S3
Molecular Weight512.64 g/mol
Exact Mass512.09
IUPAC Name2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid
SMILESC[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CC(=O)O)NC2=O
InChIInChI=1S/C20H24N4O6S3/c1-20-10-33-17(24-20)13-9-32-15(22-13)8-21-14(25)6-11(4-2-3-5-31)30-18(28)12(7-16(26)27)23-19(20)29/h2,4,9,11-12,31H,3,5-8,10H2,1H3,(H,21,25)(H,23,29)(H,26,27)/b4-2+/t11-,12+,20+/m1/s1
InChIKeyMWFOONMNVBPVQC-IRUIRIKDSA-N
XLogP1.16
TPSA147.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid?
The IUPAC name of 2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid (CID 118613750) is 2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid.
What is the SMILES notation for 2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid?
The canonical SMILES for 2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid is C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CC(=O)O)NC2=O.
What is the InChIKey of 2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid?
The InChIKey is MWFOONMNVBPVQC-IRUIRIKDSA-N. The full InChI is InChI=1S/C20H24N4O6S3/c1-20-10-33-17(24-20)13-9-32-15(22-13)8-21-14(25)6-11(4-2-3-5-31)30-18(28)12(7-16(26)27)23-19(20)29/h2,4,9,11-12,31H,3,5-8,10H2,1H3,(H,21,25)(H,23,29)(H,26,27)/b4-2+/t11-,12+,20+/m1/s1.
What are the key properties of 2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid?
2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid has a molecular weight of 512.64 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-8-yl]acetic acid is sourced from PubChem (CID 118613750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).