2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C40H49B2F2N3O14 — CID 145329100

About 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 145329100) has the molecular formula C40H49B2F2N3O14 and a molecular weight of 855.46 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 145329100
• Molecular Formula: C40H49B2F2N3O14
• Molecular Weight: 855.46 g/mol
• Exact Mass: 855.34
• IUPAC Name: 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CC(CCCC(=O)N[C@H]1Cc2cccc(C(=O)OCCN3CCOCC3)c2OB1O)Cc1oc(=O)oc1COC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2
• InChI: InChI=1S/C40H49B2F2N3O14/c1-24(6-3-11-33(48)45-31-21-25-7-4-9-27(35(25)60-41(31)53)37(50)56-19-16-47-14-17-55-18-15-47)20-29-30(59-39(52)58-29)23-57-38(51)28-10-5-8-26-22-32(42(54)61-36(26)28)46-34(49)12-13-40(2,43)44/h4-5,7-10,24,31-32,53-54H,3,6,11-23H2,1-2H3,(H,45,48)(H,46,49)/t24?,31-,32-/m0/s1
• InChIKey: ZMWWTEBSWKFABI-KKCKJBSZSA-N
• XLogP: 2.44
• TPSA: 225.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.46
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 145329100) is 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(CCCC(=O)N[C@H]1Cc2cccc(C(=O)OCCN3CCOCC3)c2OB1O)Cc1oc(=O)oc1COC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2.

What is the InChIKey of 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is ZMWWTEBSWKFABI-KKCKJBSZSA-N. The full InChI is InChI=1S/C40H49B2F2N3O14/c1-24(6-3-11-33(48)45-31-21-25-7-4-9-27(35(25)60-41(31)53)37(50)56-19-16-47-14-17-55-18-15-47)20-29-30(59-39(52)58-29)23-57-38(51)28-10-5-8-26-22-32(42(54)61-36(26)28)46-34(49)12-13-40(2,43)44/h4-5,7-10,24,31-32,53-54H,3,6,11-23H2,1-2H3,(H,45,48)(H,46,49)/t24?,31-,32-/m0/s1.

What are the key properties of 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 855.46 g/mol, XLogP of 2.44, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl (3R)-3-[[6-[5-[[(3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]-5-methylhexanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 145329100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).