2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate

C31H32BN6O5S- — CID 153431333

IUPAC2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate
SMILESO=C([O-])C[C@@H]1CC[C@H](Sc2cnccc2NC(=O)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)B(O)O1
InChIInChI=1S/C31H33BN6O5S/c39-30(37-27-11-14-33-18-28(27)44-29-10-9-26(16-31(40)41)43-32(29)42)15-22-7-8-25(36-17-22)21-38(19-23-5-1-3-12-34-23)20-24-6-2-4-13-35-24/h1-8,11-14,17-18,26,29,42H,9-10,15-16,19-21H2,(H,40,41)(H,33,37,39)/p-1/t26-,29-/m0/s1
InChIKeyGUKNIPMIQQABQB-WNJJXGMVSA-M
MW611.51 g/mol
LogP2.45
Rot. Bonds13

About 2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate

2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate (PubChem CID 153431333) has the molecular formula C31H32BN6O5S- and a molecular weight of 611.51 g/mol. Its IUPAC name is 2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate.

Molecular Properties

Compound Name2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate
PubChem CID153431333
Molecular FormulaC31H32BN6O5S-
Molecular Weight611.51 g/mol
Exact Mass611.23
IUPAC Name2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate
SMILESO=C([O-])C[C@@H]1CC[C@H](Sc2cnccc2NC(=O)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)B(O)O1
InChIInChI=1S/C31H33BN6O5S/c39-30(37-27-11-14-33-18-28(27)44-29-10-9-26(16-31(40)41)43-32(29)42)15-22-7-8-25(36-17-22)21-38(19-23-5-1-3-12-34-23)20-24-6-2-4-13-35-24/h1-8,11-14,17-18,26,29,42H,9-10,15-16,19-21H2,(H,40,41)(H,33,37,39)/p-1/t26-,29-/m0/s1
InChIKeyGUKNIPMIQQABQB-WNJJXGMVSA-M
XLogP2.45
TPSA153.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate?
The IUPAC name of 2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate (CID 153431333) is 2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate.
What is the SMILES notation for 2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate?
The canonical SMILES for 2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate is O=C([O-])C[C@@H]1CC[C@H](Sc2cnccc2NC(=O)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)B(O)O1.
What is the InChIKey of 2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate?
The InChIKey is GUKNIPMIQQABQB-WNJJXGMVSA-M. The full InChI is InChI=1S/C31H33BN6O5S/c39-30(37-27-11-14-33-18-28(27)44-29-10-9-26(16-31(40)41)43-32(29)42)15-22-7-8-25(36-17-22)21-38(19-23-5-1-3-12-34-23)20-24-6-2-4-13-35-24/h1-8,11-14,17-18,26,29,42H,9-10,15-16,19-21H2,(H,40,41)(H,33,37,39)/p-1/t26-,29-/m0/s1.
What are the key properties of 2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate?
2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate has a molecular weight of 611.51 g/mol, XLogP of 2.45, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate is sourced from PubChem (CID 153431333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).