(13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone

C31H38N4O4S — CID 169246915

IUPAC(13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone
SMILESO=C1NCc2cccc(c2)CC(=O)N2CCc3ccccc3[C@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@H]1CCCCCS
InChIInChI=1S/C31H38N4O4S/c36-27-19-21-8-6-9-22(18-21)20-32-29(37)25(12-2-1-5-17-40)33-30(38)26-13-7-15-34(26)31(39)28-24-11-4-3-10-23(24)14-16-35(27)28/h3-4,6,8-11,18,25-26,28,40H,1-2,5,7,12-17,19-20H2,(H,32,37)(H,33,38)/t25-,26+,28-/m0/s1
InChIKeyHYFDJBNYYLLTEZ-REUBFRLUSA-N
MW562.74 g/mol
LogP2.95
Rot. Bonds5

About (13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone

(13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone (PubChem CID 169246915) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is (13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone.

Molecular Properties

Compound Name(13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone
PubChem CID169246915
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC Name(13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone
SMILESO=C1NCc2cccc(c2)CC(=O)N2CCc3ccccc3[C@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@H]1CCCCCS
InChIInChI=1S/C31H38N4O4S/c36-27-19-21-8-6-9-22(18-21)20-32-29(37)25(12-2-1-5-17-40)33-30(38)26-13-7-15-34(26)31(39)28-24-11-4-3-10-23(24)14-16-35(27)28/h3-4,6,8-11,18,25-26,28,40H,1-2,5,7,12-17,19-20H2,(H,32,37)(H,33,38)/t25-,26+,28-/m0/s1
InChIKeyHYFDJBNYYLLTEZ-REUBFRLUSA-N
XLogP2.95
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone?
The IUPAC name of (13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone (CID 169246915) is (13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone.
What is the SMILES notation for (13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone?
The canonical SMILES for (13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone is O=C1NCc2cccc(c2)CC(=O)N2CCc3ccccc3[C@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@H]1CCCCCS.
What is the InChIKey of (13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone?
The InChIKey is HYFDJBNYYLLTEZ-REUBFRLUSA-N. The full InChI is InChI=1S/C31H38N4O4S/c36-27-19-21-8-6-9-22(18-21)20-32-29(37)25(12-2-1-5-17-40)33-30(38)26-13-7-15-34(26)31(39)28-24-11-4-3-10-23(24)14-16-35(27)28/h3-4,6,8-11,18,25-26,28,40H,1-2,5,7,12-17,19-20H2,(H,32,37)(H,33,38)/t25-,26+,28-/m0/s1.
What are the key properties of (13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone?
(13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone has a molecular weight of 562.74 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,19R,22S)-22-(5-sulfanylpentyl)-4,15,21,24-tetrazapentacyclo[24.3.1.04,13.07,12.015,19]triaconta-1(30),7,9,11,26,28-hexaene-3,14,20,23-tetrone is sourced from PubChem (CID 169246915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).