(5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione

C22H28N4O3S3 — CID 59179853

IUPAC(5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione
SMILESC[C@@]12CSC(=N1)c1csc(n1)CNC(=O)CC(/C=C/CCS)CC(=O)[C@@H]1CCCN1C2=O
InChIInChI=1S/C22H28N4O3S3/c1-22-13-32-20(25-22)15-12-31-19(24-15)11-23-18(28)10-14(5-2-3-8-30)9-17(27)16-6-4-7-26(16)21(22)29/h2,5,12,14,16,30H,3-4,6-11,13H2,1H3,(H,23,28)/b5-2+/t14?,16-,22-/m0/s1
InChIKeyHQSDZXXRPLLQON-WVZIWKIWSA-N
MW492.69 g/mol
LogP2.86
Rot. Bonds3

About (5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione

(5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione (PubChem CID 59179853) has the molecular formula C22H28N4O3S3 and a molecular weight of 492.69 g/mol. Its IUPAC name is (5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione.

Molecular Properties

Compound Name(5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione
PubChem CID59179853
Molecular FormulaC22H28N4O3S3
Molecular Weight492.69 g/mol
Exact Mass492.13
IUPAC Name(5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione
SMILESC[C@@]12CSC(=N1)c1csc(n1)CNC(=O)CC(/C=C/CCS)CC(=O)[C@@H]1CCCN1C2=O
InChIInChI=1S/C22H28N4O3S3/c1-22-13-32-20(25-22)15-12-31-19(24-15)11-23-18(28)10-14(5-2-3-8-30)9-17(27)16-6-4-7-26(16)21(22)29/h2,5,12,14,16,30H,3-4,6-11,13H2,1H3,(H,23,28)/b5-2+/t14?,16-,22-/m0/s1
InChIKeyHQSDZXXRPLLQON-WVZIWKIWSA-N
XLogP2.86
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione with MolForge

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Related Compounds

S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 42612744
S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-14,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 155523130
S-[(E)-4-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 59179810
S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 59179816
(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 59179818
S-[(E)-4-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 59179836
S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate
CID 74820955
(5R,14S)-5-methyl-8-propan-2-yl-15-[(E)-4-sulfanylbut-1-enyl]-3,21-dithia-7,18,23,24-tetrazatetracyclo[18.2.1.12,5.011,14]tetracosa-1(22),2(24),20(23)-triene-6,9,17-trione
CID 88226772
S-[(E)-4-[(5R,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 88592123
S-[(E)-4-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 88592132
S-[4-[(5R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 90706011
S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate
CID 90804136

Frequently Asked Questions

What is the IUPAC name of (5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione?
The IUPAC name of (5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione (CID 59179853) is (5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione.
What is the SMILES notation for (5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione?
The canonical SMILES for (5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione is C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)CC(/C=C/CCS)CC(=O)[C@@H]1CCCN1C2=O.
What is the InChIKey of (5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione?
The InChIKey is HQSDZXXRPLLQON-WVZIWKIWSA-N. The full InChI is InChI=1S/C22H28N4O3S3/c1-22-13-32-20(25-22)15-12-31-19(24-15)11-23-18(28)10-14(5-2-3-8-30)9-17(27)16-6-4-7-26(16)21(22)29/h2,5,12,14,16,30H,3-4,6-11,13H2,1H3,(H,23,28)/b5-2+/t14?,16-,22-/m0/s1.
What are the key properties of (5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione?
(5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione has a molecular weight of 492.69 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione is sourced from PubChem (CID 59179853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).