methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate

C34H40BN5O5S — CID 142289240

IUPACmethane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate
SMILESC.COC(=O)CC1CCC(Sc2ccccc2NC(=O)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)B(O)O1
InChIInChI=1S/C33H36BN5O5S.CH4/c1-43-33(41)19-28-14-15-31(34(42)44-28)45-30-11-3-2-10-29(30)38-32(40)18-24-12-13-27(37-20-24)23-39(21-25-8-4-6-16-35-25)22-26-9-5-7-17-36-26;/h2-13,16-17,20,28,31,42H,14-15,18-19,21-23H2,1H3,(H,38,40);1H4
InChIKeyJTTRFDXUQXPELI-UHFFFAOYSA-N
MW641.60 g/mol
LogP5.11
Rot. Bonds13

About methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate

methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate (PubChem CID 142289240) has the molecular formula C34H40BN5O5S and a molecular weight of 641.60 g/mol. Its IUPAC name is methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate.

Molecular Properties

Compound Namemethane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate
PubChem CID142289240
Molecular FormulaC34H40BN5O5S
Molecular Weight641.60 g/mol
Exact Mass641.28
IUPAC Namemethane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate
SMILESC.COC(=O)CC1CCC(Sc2ccccc2NC(=O)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)B(O)O1
InChIInChI=1S/C33H36BN5O5S.CH4/c1-43-33(41)19-28-14-15-31(34(42)44-28)45-30-11-3-2-10-29(30)38-32(40)18-24-12-13-27(37-20-24)23-39(21-25-8-4-6-16-35-25)22-26-9-5-7-17-36-26;/h2-13,16-17,20,28,31,42H,14-15,18-19,21-23H2,1H3,(H,38,40);1H4
InChIKeyJTTRFDXUQXPELI-UHFFFAOYSA-N
XLogP5.11
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.60
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate?
The IUPAC name of methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate (CID 142289240) is methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate.
What is the SMILES notation for methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate?
The canonical SMILES for methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate is C.COC(=O)CC1CCC(Sc2ccccc2NC(=O)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)B(O)O1.
What is the InChIKey of methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate?
The InChIKey is JTTRFDXUQXPELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BN5O5S.CH4/c1-43-33(41)19-28-14-15-31(34(42)44-28)45-30-11-3-2-10-29(30)38-32(40)18-24-12-13-27(37-20-24)23-39(21-25-8-4-6-16-35-25)22-26-9-5-7-17-36-26;/h2-13,16-17,20,28,31,42H,14-15,18-19,21-23H2,1H3,(H,38,40);1H4.
What are the key properties of methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate?
methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate has a molecular weight of 641.60 g/mol, XLogP of 5.11, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-[3-[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate is sourced from PubChem (CID 142289240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).