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

C31H33BN6O5S — CID 153431349

IUPAC2-[(3R,6S)-3-[[2-[[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](Sc2cccnc2NC(=O)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)B(O)O1
InChIInChI=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)/t26-,28-/m0/s1
InChIKeyRVQSISAPFDWZJS-XCZPVHLTSA-N
MW612.52 g/mol
LogP3.78
Rot. Bonds13

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]acetic acid

2-[(3R,6S)-3-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid (PubChem CID 153431349) has the molecular formula C31H33BN6O5S and a molecular weight of 612.52 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]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S)-3-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid
PubChem CID153431349
Molecular FormulaC31H33BN6O5S
Molecular Weight612.52 g/mol
Exact Mass612.23
IUPAC Name2-[(3R,6S)-3-[[2-[[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](Sc2cccnc2NC(=O)Cc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)B(O)O1
InChIInChI=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)/t26-,28-/m0/s1
InChIKeyRVQSISAPFDWZJS-XCZPVHLTSA-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-[[2-[[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-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid (CID 153431349) 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]acetic acid.
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]acetic acid?
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]acetic acid 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]acetic acid?
The InChIKey is RVQSISAPFDWZJS-XCZPVHLTSA-N. 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)/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]acetic acid?
2-[(3R,6S)-3-[[2-[[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-[[2-[[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 153431349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).