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

C31H32BN6O5S- — CID 153431348

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

2-[(3R,6S)-3-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate (PubChem CID 153431348) has the molecular formula C31H32BN6O5S- and a molecular weight of 611.51 g/mol. Its IUPAC name is 2-[(3R,6S)-3-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate.

Molecular Properties

• Compound Name: 2-[(3R,6S)-3-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate
• PubChem CID: 153431348
• Molecular Formula: C31H32BN6O5S-
• Molecular Weight: 611.51 g/mol
• Exact Mass: 611.23
• IUPAC Name: 2-[(3R,6S)-3-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate
• SMILES: O=C([O-])C[C@@H]1CC[C@H](Sc2cccnc2NC(=O)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)B(O)O1
• InChI: InChI=1S/C31H33BN6O5S/c39-29(37-31-27(8-5-15-35-31)44-28-12-11-26(17-30(40)41)43-32(28)42)16-22-9-10-25(36-18-22)21-38(19-23-6-1-3-13-33-23)20-24-7-2-4-14-34-24/h1-10,13-15,18,26,28,42H,11-12,16-17,19-21H2,(H,40,41)(H,35,37,39)/p-1/t26-,28-/m0/s1
• InChIKey: RVQSISAPFDWZJS-XCZPVHLTSA-M
• XLogP: 2.45
• TPSA: 153.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.51
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-3-[[2-[[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-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate (CID 153431348) is 2-[(3R,6S)-3-[[2-[[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-[[2-[[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-[[2-[[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](Sc2cccnc2NC(=O)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)B(O)O1.

What is the InChIKey of 2-[(3R,6S)-3-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate?

The InChIKey is RVQSISAPFDWZJS-XCZPVHLTSA-M. The full InChI is InChI=1S/C31H33BN6O5S/c39-29(37-31-27(8-5-15-35-31)44-28-12-11-26(17-30(40)41)43-32(28)42)16-22-9-10-25(36-18-22)21-38(19-23-6-1-3-13-33-23)20-24-7-2-4-14-34-24/h1-10,13-15,18,26,28,42H,11-12,16-17,19-21H2,(H,40,41)(H,35,37,39)/p-1/t26-,28-/m0/s1.

What are the key properties of 2-[(3R,6S)-3-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate?

2-[(3R,6S)-3-[[2-[[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-[[2-[[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 153431348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).