(2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid

C37H62B2N2O11 — CID 160815267

About (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid

(2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid (PubChem CID 160815267) has the molecular formula C37H62B2N2O11 and a molecular weight of 732.53 g/mol. Its IUPAC name is (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid.

Molecular Properties

• Compound Name: (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid
• PubChem CID: 160815267
• Molecular Formula: C37H62B2N2O11
• Molecular Weight: 732.53 g/mol
• Exact Mass: 732.45
• IUPAC Name: (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid
• SMILES: CN[C@@H](CCCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCNC(=O)c1cc(B(O)O)cc(B(O)O)c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C37H62B2N2O11/c1-40-34(37(47)48)20-16-13-15-18-32(42)22-21-28(36(45)46)26-33(43)19-14-11-9-7-5-3-2-4-6-8-10-12-17-23-41-35(44)29-24-30(38(49)50)27-31(25-29)39(51)52/h24-25,27-28,34,40,49-52H,2-23,26H2,1H3,(H,41,44)(H,45,46)(H,47,48)/t28-,34+/m1/s1
• InChIKey: AYJKANPKVRNHRR-MYVCOICNSA-N
• XLogP: 2.87
• TPSA: 230.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.53
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid?

The IUPAC name of (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid (CID 160815267) is (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid.

What is the SMILES notation for (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid?

The canonical SMILES for (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid is CN[C@@H](CCCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCNC(=O)c1cc(B(O)O)cc(B(O)O)c1)C(=O)O)C(=O)O.

What is the InChIKey of (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid?

The InChIKey is AYJKANPKVRNHRR-MYVCOICNSA-N. The full InChI is InChI=1S/C37H62B2N2O11/c1-40-34(37(47)48)20-16-13-15-18-32(42)22-21-28(36(45)46)26-33(43)19-14-11-9-7-5-3-2-4-6-8-10-12-17-23-41-35(44)29-24-30(38(49)50)27-31(25-29)39(51)52/h24-25,27-28,34,40,49-52H,2-23,26H2,1H3,(H,41,44)(H,45,46)(H,47,48)/t28-,34+/m1/s1.

What are the key properties of (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid?

(2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid has a molecular weight of 732.53 g/mol, XLogP of 2.87, 33 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid is sourced from PubChem (CID 160815267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).