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

C32H34BN5O5S — CID 163438216

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

2-[(3R,6S)-3-[3-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid (PubChem CID 163438216) has the molecular formula C32H34BN5O5S and a molecular weight of 611.53 g/mol. Its IUPAC name is 2-[(3R,6S)-3-[3-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S)-3-[3-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid
• PubChem CID: 163438216
• Molecular Formula: C32H34BN5O5S
• Molecular Weight: 611.53 g/mol
• Exact Mass: 611.24
• IUPAC Name: 2-[(3R,6S)-3-[3-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1CC[C@H](Sc2cccc(NC(=O)Cc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)c2)B(O)O1
• InChI: InChI=1S/C32H34BN5O5S/c39-31(37-24-8-5-9-29(17-24)44-30-13-12-28(18-32(40)41)43-33(30)42)16-23-10-11-27(36-19-23)22-38(20-25-6-1-3-14-34-25)21-26-7-2-4-15-35-26/h1-11,14-15,17,19,28,30,42H,12-13,16,18,20-22H2,(H,37,39)(H,40,41)/t28-,30-/m0/s1
• InChIKey: AWHXXPGAOUDGMB-JDXGNMNLSA-N
• XLogP: 4.39
• TPSA: 137.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.53
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[3-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid?

The IUPAC name of 2-[(3R,6S)-3-[3-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid (CID 163438216) is 2-[(3R,6S)-3-[3-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S)-3-[3-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S)-3-[3-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid is O=C(O)C[C@@H]1CC[C@H](Sc2cccc(NC(=O)Cc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)c2)B(O)O1.

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

The InChIKey is AWHXXPGAOUDGMB-JDXGNMNLSA-N. The full InChI is InChI=1S/C32H34BN5O5S/c39-31(37-24-8-5-9-29(17-24)44-30-13-12-28(18-32(40)41)43-33(30)42)16-23-10-11-27(36-19-23)22-38(20-25-6-1-3-14-34-25)21-26-7-2-4-15-35-26/h1-11,14-15,17,19,28,30,42H,12-13,16,18,20-22H2,(H,37,39)(H,40,41)/t28-,30-/m0/s1.

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

2-[(3R,6S)-3-[3-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid has a molecular weight of 611.53 g/mol, XLogP of 4.39, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-3-[3-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid is sourced from PubChem (CID 163438216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).