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

C32H34BN5O5S — CID 153431360

IUPAC2-[(3R,6S)-3-[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](Sc2ccc(NC(=O)Cc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)cc2)B(O)O1
InChIInChI=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)/t28-,30-/m0/s1
InChIKeyCWMPRRCYZFXVSJ-JDXGNMNLSA-N
MW611.53 g/mol
LogP4.39
Rot. Bonds13

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

2-[(3R,6S)-3-[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid (PubChem CID 153431360) has the molecular formula C32H34BN5O5S and a molecular weight of 611.53 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]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S)-3-[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid
PubChem CID153431360
Molecular FormulaC32H34BN5O5S
Molecular Weight611.53 g/mol
Exact Mass611.24
IUPAC Name2-[(3R,6S)-3-[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](Sc2ccc(NC(=O)Cc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)cc2)B(O)O1
InChIInChI=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)/t28-,30-/m0/s1
InChIKeyCWMPRRCYZFXVSJ-JDXGNMNLSA-N
XLogP4.39
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.53
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]phenyl]sulfanyl-2-hydroxyoxaborinan-6-yl]acetic acid?
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]acetic acid (CID 153431360) is 2-[(3R,6S)-3-[4-[[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-[4-[[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-[4-[[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](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]acetic acid?
The InChIKey is CWMPRRCYZFXVSJ-JDXGNMNLSA-N. 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)/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]acetic acid?
2-[(3R,6S)-3-[4-[[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-[4-[[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 153431360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).