(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione

C21H31N5O3S3 — CID 91667418

IUPAC(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIInChI=1S/C21H31N5O3S3/c1-12(2)17-18(28)23-13(6-4-5-7-30)8-15(27)22-9-16-24-14(10-31-16)19-26-21(3,11-32-19)20(29)25-17/h4,6,10,12-13,17,19,26,30H,5,7-9,11H2,1-3H3,(H,22,27)(H,23,28)(H,25,29)/b6-4+/t13-,17+,19?,21+/m1/s1
InChIKeyDNWKEOZMSFUKHG-IFKBFPCXSA-N
MW497.71 g/mol
LogP1.76
Rot. Bonds4

About (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione

(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione (PubChem CID 91667418) has the molecular formula C21H31N5O3S3 and a molecular weight of 497.71 g/mol. Its IUPAC name is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione.

Molecular Properties

Compound Name(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione
PubChem CID91667418
Molecular FormulaC21H31N5O3S3
Molecular Weight497.71 g/mol
Exact Mass497.16
IUPAC Name(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIInChI=1S/C21H31N5O3S3/c1-12(2)17-18(28)23-13(6-4-5-7-30)8-15(27)22-9-16-24-14(10-31-16)19-26-21(3,11-32-19)20(29)25-17/h4,6,10,12-13,17,19,26,30H,5,7-9,11H2,1-3H3,(H,22,27)(H,23,28)(H,25,29)/b6-4+/t13-,17+,19?,21+/m1/s1
InChIKeyDNWKEOZMSFUKHG-IFKBFPCXSA-N
XLogP1.76
TPSA112.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 51.76
H-Bond Donors ≤ 55
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,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-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
(5R,8S,11R)-12,12-difluoro-5-methyl-8-propan-2-yl-11-[(E)-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 148289288
(5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-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)-triene-6,9,13-trione
CID 155518327
N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]cyclopent-3-ene-1-carboxamide
CID 124292075
(4S)-3-(2-ethylbutanoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide
CID 20973579
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
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
(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-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 88224635
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
(5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-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 88592129

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione?
The IUPAC name of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione (CID 91667418) is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione.
What is the SMILES notation for (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione?
The canonical SMILES for (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione is CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O.
What is the InChIKey of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione?
The InChIKey is DNWKEOZMSFUKHG-IFKBFPCXSA-N. The full InChI is InChI=1S/C21H31N5O3S3/c1-12(2)17-18(28)23-13(6-4-5-7-30)8-15(27)22-9-16-24-14(10-31-16)19-26-21(3,11-32-19)20(29)25-17/h4,6,10,12-13,17,19,26,30H,5,7-9,11H2,1-3H3,(H,22,27)(H,23,28)(H,25,29)/b6-4+/t13-,17+,19?,21+/m1/s1.
What are the key properties of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione?
(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione has a molecular weight of 497.71 g/mol, XLogP of 1.76, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),16(19)-diene-6,9,13-trione is sourced from PubChem (CID 91667418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).