[(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate

C28H42N2O5S2 — CID 58476121

IUPAC[(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1Cc2ccc(OCCCC(=O)CCCCC3CCSS3)cc2N(C)[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C28H42N2O5S2/c1-19(2)27-28(33)29-22(18-35-20(3)31)16-21-11-12-24(17-26(21)30(27)4)34-14-7-9-23(32)8-5-6-10-25-13-15-36-37-25/h11-12,17,19,22,25,27H,5-10,13-16,18H2,1-4H3,(H,29,33)/t22-,25?,27-/m0/s1
InChIKeyLULIBBIMFZUQHX-UMQIIANQSA-N
MW550.79 g/mol
LogP5.19
Rot. Bonds13

About [(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate

[(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate (PubChem CID 58476121) has the molecular formula C28H42N2O5S2 and a molecular weight of 550.79 g/mol. Its IUPAC name is [(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate
PubChem CID58476121
Molecular FormulaC28H42N2O5S2
Molecular Weight550.79 g/mol
Exact Mass550.25
IUPAC Name[(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1Cc2ccc(OCCCC(=O)CCCCC3CCSS3)cc2N(C)[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C28H42N2O5S2/c1-19(2)27-28(33)29-22(18-35-20(3)31)16-21-11-12-24(17-26(21)30(27)4)34-14-7-9-23(32)8-5-6-10-25-13-15-36-37-25/h11-12,17,19,22,25,27H,5-10,13-16,18H2,1-4H3,(H,29,33)/t22-,25?,27-/m0/s1
InChIKeyLULIBBIMFZUQHX-UMQIIANQSA-N
XLogP5.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate?
The IUPAC name of [(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate (CID 58476121) is [(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate.
What is the SMILES notation for [(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate?
The canonical SMILES for [(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate is CC(=O)OC[C@@H]1Cc2ccc(OCCCC(=O)CCCCC3CCSS3)cc2N(C)[C@@H](C(C)C)C(=O)N1.
What is the InChIKey of [(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate?
The InChIKey is LULIBBIMFZUQHX-UMQIIANQSA-N. The full InChI is InChI=1S/C28H42N2O5S2/c1-19(2)27-28(33)29-22(18-35-20(3)31)16-21-11-12-24(17-26(21)30(27)4)34-14-7-9-23(32)8-5-6-10-25-13-15-36-37-25/h11-12,17,19,22,25,27H,5-10,13-16,18H2,1-4H3,(H,29,33)/t22-,25?,27-/m0/s1.
What are the key properties of [(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate?
[(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate has a molecular weight of 550.79 g/mol, XLogP of 5.19, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate is sourced from PubChem (CID 58476121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).