2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid

C28H30BN7O5S2 — CID 142289367

IUPAC2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](Sc2nnc(NC(=O)Cc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)s2)B(O)O1
InChIInChI=1S/C28H30BN7O5S2/c37-25(33-27-34-35-28(43-27)42-24-10-9-23(14-26(38)39)41-29(24)40)13-19-7-8-22(32-15-19)18-36(16-20-5-1-3-11-30-20)17-21-6-2-4-12-31-21/h1-8,11-12,15,23-24,40H,9-10,13-14,16-18H2,(H,38,39)(H,33,34,37)/t23-,24-/m0/s1
InChIKeySZIPPNXPPSHERW-ZEQRLZLVSA-N
MW619.54 g/mol
LogP3.24
Rot. Bonds13

About 2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid

2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid (PubChem CID 142289367) has the molecular formula C28H30BN7O5S2 and a molecular weight of 619.54 g/mol. Its IUPAC name is 2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid
PubChem CID142289367
Molecular FormulaC28H30BN7O5S2
Molecular Weight619.54 g/mol
Exact Mass619.18
IUPAC Name2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](Sc2nnc(NC(=O)Cc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)s2)B(O)O1
InChIInChI=1S/C28H30BN7O5S2/c37-25(33-27-34-35-28(43-27)42-24-10-9-23(14-26(38)39)41-29(24)40)13-19-7-8-22(32-15-19)18-36(16-20-5-1-3-11-30-20)17-21-6-2-4-12-31-21/h1-8,11-12,15,23-24,40H,9-10,13-14,16-18H2,(H,38,39)(H,33,34,37)/t23-,24-/m0/s1
InChIKeySZIPPNXPPSHERW-ZEQRLZLVSA-N
XLogP3.24
TPSA163.55 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid?
The IUPAC name of 2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid (CID 142289367) is 2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid is O=C(O)C[C@@H]1CC[C@H](Sc2nnc(NC(=O)Cc3ccc(CN(Cc4ccccn4)Cc4ccccn4)nc3)s2)B(O)O1.
What is the InChIKey of 2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid?
The InChIKey is SZIPPNXPPSHERW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30BN7O5S2/c37-25(33-27-34-35-28(43-27)42-24-10-9-23(14-26(38)39)41-29(24)40)13-19-7-8-22(32-15-19)18-36(16-20-5-1-3-11-30-20)17-21-6-2-4-12-31-21/h1-8,11-12,15,23-24,40H,9-10,13-14,16-18H2,(H,38,39)(H,33,34,37)/t23-,24-/m0/s1.
What are the key properties of 2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid?
2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid has a molecular weight of 619.54 g/mol, XLogP of 3.24, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-3-[[5-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid is sourced from PubChem (CID 142289367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).