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

C31H33BN6O5S — CID 153431334

IUPAC2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid
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)/t26-,29-/m0/s1
InChIKeyGUKNIPMIQQABQB-WNJJXGMVSA-N
MW612.52 g/mol
LogP3.78
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]acetic acid

2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid (PubChem CID 153431334) has the molecular formula C31H33BN6O5S and a molecular weight of 612.52 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]acetic acid.

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]acetic acid
PubChem CID153431334
Molecular FormulaC31H33BN6O5S
Molecular Weight612.52 g/mol
Exact Mass612.23
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]acetic acid
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)/t26-,29-/m0/s1
InChIKeyGUKNIPMIQQABQB-WNJJXGMVSA-N
XLogP3.78
TPSA150.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.52
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]acetic acid?
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]acetic acid (CID 153431334) 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]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]-3-pyridinyl]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]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid 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]acetic acid?
The InChIKey is GUKNIPMIQQABQB-WNJJXGMVSA-N. 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)/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]acetic acid?
2-[(3R,6S)-3-[[4-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid has a molecular weight of 612.52 g/mol, XLogP of 3.78, 13 rotatable bonds, 3 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]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid is sourced from PubChem (CID 153431334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).