HSJYBAMFGRGVOF-OIFMFDPVSA-N

C₂₀H₃₀N₄O₆S₂ — CID 11963978

About HSJYBAMFGRGVOF-OIFMFDPVSA-N

HSJYBAMFGRGVOF-OIFMFDPVSA-N (PubChem CID 11963978) has the molecular formula C₂₀H₃₀N₄O₆S₂ and a molecular weight of 486.62 g/mol. Its IUPAC name is (1S,7R,10S,16E,21R)-21-methyl-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

Molecular Properties

• Compound Name: HSJYBAMFGRGVOF-OIFMFDPVSA-N
• PubChem CID: 11963978
• Molecular Formula: C₂₀H₃₀N₄O₆S₂
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.16
• IUPAC Name: (1S,7R,10S,16E,21R)-21-methyl-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
• SMILES: CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)CNC1=O
• InChI: InChI=1S/C20H30N4O6S2/c1-11(2)17-20(29)21-9-16(26)30-13-6-4-5-7-31-32-10-14(19(28)24-17)23-18(27)12(3)22-15(25)8-13/h4,6,11-14,17H,5,7-10H2,1-3H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b6-4+/t12-,13-,14-,17-/m1/s1
• InChIKey: HSJYBAMFGRGVOF-OIFMFDPVSA-N
• XLogP: -0.11
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of HSJYBAMFGRGVOF-OIFMFDPVSA-N?

The IUPAC name of HSJYBAMFGRGVOF-OIFMFDPVSA-N (CID 11963978) is (1S,7R,10S,16E,21R)-21-methyl-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

What is the SMILES notation for HSJYBAMFGRGVOF-OIFMFDPVSA-N?

The canonical SMILES for HSJYBAMFGRGVOF-OIFMFDPVSA-N is CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)CNC1=O.

What is the InChIKey of HSJYBAMFGRGVOF-OIFMFDPVSA-N?

The InChIKey is HSJYBAMFGRGVOF-OIFMFDPVSA-N. The full InChI is InChI=1S/C20H30N4O6S2/c1-11(2)17-20(29)21-9-16(26)30-13-6-4-5-7-31-32-10-14(19(28)24-17)23-18(27)12(3)22-15(25)8-13/h4,6,11-14,17H,5,7-10H2,1-3H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b6-4+/t12-,13-,14-,17-/m1/s1.

What are the key properties of HSJYBAMFGRGVOF-OIFMFDPVSA-N?

HSJYBAMFGRGVOF-OIFMFDPVSA-N has a molecular weight of 486.62 g/mol, XLogP of -0.11, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for HSJYBAMFGRGVOF-OIFMFDPVSA-N is sourced from PubChem (CID 11963978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11963978 — identifiers, structure, computed properties (public domain)

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