(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

C24H39N3O6S2 — CID 56676500

IUPAC(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSCC(NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2
InChIInChI=1S/C24H39N3O6S2/c1-4-6-10-17-23(31)26-18-14-35-34-11-8-7-9-16(12-20(29)25-17)33-21(30)13-19(28)22(15(3)5-2)27-24(18)32/h7,9,15-19,22,28H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18?,19-,22+/m0/s1
InChIKeyMUNWAZFRKGVMPQ-PDHNIMEQSA-N
MW529.73 g/mol
LogP2.08
Rot. Bonds5

About (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (PubChem CID 56676500) has the molecular formula C24H39N3O6S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone.

Molecular Properties

Compound Name(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
PubChem CID56676500
Molecular FormulaC24H39N3O6S2
Molecular Weight529.73 g/mol
Exact Mass529.23
IUPAC Name(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSCC(NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2
InChIInChI=1S/C24H39N3O6S2/c1-4-6-10-17-23(31)26-18-14-35-34-11-8-7-9-16(12-20(29)25-17)33-21(30)13-19(28)22(15(3)5-2)27-24(18)32/h7,9,15-19,22,28H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18?,19-,22+/m0/s1
InChIKeyMUNWAZFRKGVMPQ-PDHNIMEQSA-N
XLogP2.08
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The IUPAC name of (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (CID 56676500) is (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone.
What is the SMILES notation for (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The canonical SMILES for (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone is CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSCC(NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2.
What is the InChIKey of (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The InChIKey is MUNWAZFRKGVMPQ-PDHNIMEQSA-N. The full InChI is InChI=1S/C24H39N3O6S2/c1-4-6-10-17-23(31)26-18-14-35-34-11-8-7-9-16(12-20(29)25-17)33-21(30)13-19(28)22(15(3)5-2)27-24(18)32/h7,9,15-19,22,28H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18?,19-,22+/m0/s1.
What are the key properties of (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone has a molecular weight of 529.73 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone is sourced from PubChem (CID 56676500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).