(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione

C23H31N5O3S2 — CID 91667421

IUPAC(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIInChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-16(6-4-5-9-32)11-18(29)25-12-17-10-15(7-8-24-17)21-28-23(3,13-33-21)22(31)27-19/h4,6-8,10,14,16,19,32H,5,9,11-13H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/b6-4+/t16-,19+,23+/m1/s1
InChIKeyKTHSULHRWFVWHD-GZGVDZSUSA-N
MW489.67 g/mol
LogP1.86
Rot. Bonds4

About (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione

(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione (PubChem CID 91667421) has the molecular formula C23H31N5O3S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione.

Molecular Properties

Compound Name(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione
PubChem CID91667421
Molecular FormulaC23H31N5O3S2
Molecular Weight489.67 g/mol
Exact Mass489.19
IUPAC Name(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIInChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-16(6-4-5-9-32)11-18(29)25-12-17-10-15(7-8-24-17)21-28-23(3,13-33-21)22(31)27-19/h4,6-8,10,14,16,19,32H,5,9,11-13H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/b6-4+/t16-,19+,23+/m1/s1
InChIKeyKTHSULHRWFVWHD-GZGVDZSUSA-N
XLogP1.86
TPSA112.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione with MolForge

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Related Compounds

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S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,20,21-pentazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate
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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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione?
The IUPAC name of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione (CID 91667421) is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione?
The canonical SMILES for (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione is CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione?
The InChIKey is KTHSULHRWFVWHD-GZGVDZSUSA-N. The full InChI is InChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-16(6-4-5-9-32)11-18(29)25-12-17-10-15(7-8-24-17)21-28-23(3,13-33-21)22(31)27-19/h4,6-8,10,14,16,19,32H,5,9,11-13H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/b6-4+/t16-,19+,23+/m1/s1.
What are the key properties of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione?
(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione has a molecular weight of 489.67 g/mol, XLogP of 1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione is sourced from PubChem (CID 91667421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).