(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

C22H30N4O3S3 — CID 59179818

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(/C=C/CCS)CC1=O
InChIInChI=1S/C22H30N4O3S3/c1-13(2)19-16(27)8-14(6-4-5-7-30)9-17(28)23-10-18-24-15(11-31-18)20-26-22(3,12-32-20)21(29)25-19/h4,6,11,13-14,19,30H,5,7-10,12H2,1-3H3,(H,23,28)(H,25,29)/b6-4+/t14?,19-,22-/m0/s1
InChIKeySWMHHJWUSRNXIQ-SLDPDMDXSA-N
MW494.71 g/mol
LogP3.01
Rot. Bonds4

About (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

(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 (PubChem CID 59179818) has the molecular formula C22H30N4O3S3 and a molecular weight of 494.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59179818
Molecular FormulaC22H30N4O3S3
Molecular Weight494.71 g/mol
Exact Mass494.15
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(/C=C/CCS)CC1=O
InChIInChI=1S/C22H30N4O3S3/c1-13(2)19-16(27)8-14(6-4-5-7-30)9-17(28)23-10-18-24-15(11-31-18)20-26-22(3,12-32-20)21(29)25-19/h4,6,11,13-14,19,30H,5,7-10,12H2,1-3H3,(H,23,28)(H,25,29)/b6-4+/t14?,19-,22-/m0/s1
InChIKeySWMHHJWUSRNXIQ-SLDPDMDXSA-N
XLogP3.01
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 53.01
H-Bond Donors ≤ 53
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,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 with MolForge

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Related Compounds

(5r,8s,11s)-5-Methyl-8-(Propan-2-Yl)-11-[(1e)-4-Sulfanylbut-1-En-1-Yl]-3,17-Dithia-7,10,14,19,20-Pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-Triene-6,9,13-Trione
CID 42612743
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
(2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione
CID 122191776
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-[(Z)-4-fluoro-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 155557977
S-[(E)-4-[(5R,8S,11R)-12,12-difluoro-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 155511127
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
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
(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
5-Methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 74820954
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(/C=C/CCS)CC1=O.
What is the InChIKey of (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?
The InChIKey is SWMHHJWUSRNXIQ-SLDPDMDXSA-N. The full InChI is InChI=1S/C22H30N4O3S3/c1-13(2)19-16(27)8-14(6-4-5-7-30)9-17(28)23-10-18-24-15(11-31-18)20-26-22(3,12-32-20)21(29)25-19/h4,6,11,13-14,19,30H,5,7-10,12H2,1-3H3,(H,23,28)(H,25,29)/b6-4+/t14?,19-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.71 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59179818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).