(2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol

C29H33BN6O5 — CID 172712414

About (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol

(2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol (PubChem CID 172712414) has the molecular formula C29H33BN6O5 and a molecular weight of 556.43 g/mol. Its IUPAC name is (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
• PubChem CID: 172712414
• Molecular Formula: C29H33BN6O5
• Molecular Weight: 556.43 g/mol
• Exact Mass: 556.26
• IUPAC Name: (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
• SMILES: COB1OC(C)(C)c2cc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(N5CCOCC5)no4)cn3)ccc21
• InChI: InChI=1S/C29H33BN6O5/c1-29(2)22-15-20(9-10-23(22)30(38-3)41-29)32-26-16-24(33-25(18-37)19-7-5-4-6-8-19)21(17-31-26)27-34-28(35-40-27)36-11-13-39-14-12-36/h4-10,15-17,25,37H,11-14,18H2,1-3H3,(H2,31,32,33)/t25-/m1/s1
• InChIKey: FKPFENKZLOGCQZ-RUZDIDTESA-N
• XLogP: 3.46
• TPSA: 127.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.43
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol (CID 172712414) is (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol.

What is the SMILES notation for (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?

The canonical SMILES for (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol is COB1OC(C)(C)c2cc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(N5CCOCC5)no4)cn3)ccc21.

What is the InChIKey of (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?

The InChIKey is FKPFENKZLOGCQZ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33BN6O5/c1-29(2)22-15-20(9-10-23(22)30(38-3)41-29)32-26-16-24(33-25(18-37)19-7-5-4-6-8-19)21(17-31-26)27-34-28(35-40-27)36-11-13-39-14-12-36/h4-10,15-17,25,37H,11-14,18H2,1-3H3,(H2,31,32,33)/t25-/m1/s1.

What are the key properties of (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?

(2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol has a molecular weight of 556.43 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 172712414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).