19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione

C24H32N4O4S2 — CID 91101123

IUPAC19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione
SMILESCC(C)C1NC(=O)C2(C)CSC(=N2)C2C3C=CC=C(CNC(=O)CC(C=CCCS)OC1=O)N32
InChIInChI=1S/C24H32N4O4S2/c1-14(2)19-22(30)32-16(8-4-5-10-33)11-18(29)25-12-15-7-6-9-17-20(28(15)17)21-27-24(3,13-34-21)23(31)26-19/h4,6-9,14,16-17,19-20,33H,5,10-13H2,1-3H3,(H,25,29)(H,26,31)
InChIKeyCFSUYAMXHIBCHD-UHFFFAOYSA-N
MW504.68 g/mol
LogP1.85
Rot. Bonds4

About 19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione

19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione (PubChem CID 91101123) has the molecular formula C24H32N4O4S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione.

Molecular Properties

Compound Name19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione
PubChem CID91101123
Molecular FormulaC24H32N4O4S2
Molecular Weight504.68 g/mol
Exact Mass504.19
IUPAC Name19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione
SMILESCC(C)C1NC(=O)C2(C)CSC(=N2)C2C3C=CC=C(CNC(=O)CC(C=CCCS)OC1=O)N32
InChIInChI=1S/C24H32N4O4S2/c1-14(2)19-22(30)32-16(8-4-5-10-33)11-18(29)25-12-15-7-6-9-17-20(28(15)17)21-27-24(3,13-34-21)23(31)26-19/h4,6-9,14,16-17,19-20,33H,5,10-13H2,1-3H3,(H,25,29)(H,26,31)
InChIKeyCFSUYAMXHIBCHD-UHFFFAOYSA-N
XLogP1.85
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 51.85
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione?
The IUPAC name of 19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione (CID 91101123) is 19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione.
What is the SMILES notation for 19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione?
The canonical SMILES for 19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione is CC(C)C1NC(=O)C2(C)CSC(=N2)C2C3C=CC=C(CNC(=O)CC(C=CCCS)OC1=O)N32.
What is the InChIKey of 19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione?
The InChIKey is CFSUYAMXHIBCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S2/c1-14(2)19-22(30)32-16(8-4-5-10-33)11-18(29)25-12-15-7-6-9-17-20(28(15)17)21-27-24(3,13-34-21)23(31)26-19/h4,6-9,14,16-17,19-20,33H,5,10-13H2,1-3H3,(H,25,29)(H,26,31).
What are the key properties of 19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione?
19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione has a molecular weight of 504.68 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-16-propan-2-yl-13-(4-sulfanylbut-1-enyl)-14-oxa-21-thia-3,10,17,22-tetrazatetracyclo[17.2.1.02,4.03,8]docosa-1(22),5,7-triene-11,15,18-trione is sourced from PubChem (CID 91101123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).