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

C32H33BN5O5S- — CID 153431359

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

2-[(3R,6S)-3-[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate (PubChem CID 153431359) has the molecular formula C32H33BN5O5S- and a molecular weight of 610.53 g/mol. Its IUPAC name is 2-[(3R,6S)-3-[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate.

Molecular Properties

• Compound Name: 2-[(3R,6S)-3-[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate
• PubChem CID: 153431359
• Molecular Formula: C32H33BN5O5S-
• Molecular Weight: 610.53 g/mol
• Exact Mass: 610.23
• IUPAC Name: 2-[(3R,6S)-3-[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate
• SMILES: O=C([O-])C[C@@H]1CC[C@H](Sc2ccc(NC(=O)Cc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)cc2)B(O)O1
• InChI: InChI=1S/C32H34BN5O5S/c39-31(37-24-9-12-29(13-10-24)44-30-14-11-28(18-32(40)41)43-33(30)42)17-23-7-8-27(36-19-23)22-38(20-25-5-1-3-15-34-25)21-26-6-2-4-16-35-26/h1-10,12-13,15-16,19,28,30,42H,11,14,17-18,20-22H2,(H,37,39)(H,40,41)/p-1/t28-,30-/m0/s1
• InChIKey: CWMPRRCYZFXVSJ-JDXGNMNLSA-M
• XLogP: 3.05
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]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]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate (CID 153431359) is 2-[(3R,6S)-3-[4-[[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 2-[(3R,6S)-3-[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]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]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate is O=C([O-])C[C@@H]1CC[C@H](Sc2ccc(NC(=O)Cc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)cc2)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]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate?

The InChIKey is CWMPRRCYZFXVSJ-JDXGNMNLSA-M. The full InChI is InChI=1S/C32H34BN5O5S/c39-31(37-24-9-12-29(13-10-24)44-30-14-11-28(18-32(40)41)43-33(30)42)17-23-7-8-27(36-19-23)22-38(20-25-5-1-3-15-34-25)21-26-6-2-4-16-35-26/h1-10,12-13,15-16,19,28,30,42H,11,14,17-18,20-22H2,(H,37,39)(H,40,41)/p-1/t28-,30-/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]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate?

2-[(3R,6S)-3-[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate has a molecular weight of 610.53 g/mol, XLogP of 3.05, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetate is sourced from PubChem (CID 153431359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).