(2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid

C23H34N2O4S2 — CID 87402361

IUPAC(2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid
SMILESCC(C)C1C(=O)NC(CO)Cc2ccc([C@H](CCCC3CCSS3)C(=O)O)cc2N1C
InChIInChI=1S/C23H34N2O4S2/c1-14(2)21-22(27)24-17(13-26)11-16-8-7-15(12-20(16)25(21)3)19(23(28)29)6-4-5-18-9-10-30-31-18/h7-8,12,14,17-19,21,26H,4-6,9-11,13H2,1-3H3,(H,24,27)(H,28,29)/t17?,18?,19-,21?/m0/s1
InChIKeyIATDHOKREFWKBR-FCOWATRHSA-N
MW466.67 g/mol
LogP3.67
Rot. Bonds8

About (2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid

(2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid (PubChem CID 87402361) has the molecular formula C23H34N2O4S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is (2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid
PubChem CID87402361
Molecular FormulaC23H34N2O4S2
Molecular Weight466.67 g/mol
Exact Mass466.20
IUPAC Name(2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid
SMILESCC(C)C1C(=O)NC(CO)Cc2ccc([C@H](CCCC3CCSS3)C(=O)O)cc2N1C
InChIInChI=1S/C23H34N2O4S2/c1-14(2)21-22(27)24-17(13-26)11-16-8-7-15(12-20(16)25(21)3)19(23(28)29)6-4-5-18-9-10-30-31-18/h7-8,12,14,17-19,21,26H,4-6,9-11,13H2,1-3H3,(H,24,27)(H,28,29)/t17?,18?,19-,21?/m0/s1
InChIKeyIATDHOKREFWKBR-FCOWATRHSA-N
XLogP3.67
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid?
The IUPAC name of (2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid (CID 87402361) is (2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid.
What is the SMILES notation for (2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid?
The canonical SMILES for (2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid is CC(C)C1C(=O)NC(CO)Cc2ccc([C@H](CCCC3CCSS3)C(=O)O)cc2N1C.
What is the InChIKey of (2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid?
The InChIKey is IATDHOKREFWKBR-FCOWATRHSA-N. The full InChI is InChI=1S/C23H34N2O4S2/c1-14(2)21-22(27)24-17(13-26)11-16-8-7-15(12-20(16)25(21)3)19(23(28)29)6-4-5-18-9-10-30-31-18/h7-8,12,14,17-19,21,26H,4-6,9-11,13H2,1-3H3,(H,24,27)(H,28,29)/t17?,18?,19-,21?/m0/s1.
What are the key properties of (2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid?
(2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid has a molecular weight of 466.67 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid is sourced from PubChem (CID 87402361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).