CID 89092998

C34H48BN3O5 — CID 89092998

IUPAC—
SMILES[B]N1C[C@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CC[C@@H]1CCN(C(=O)Cc1cccc(C)c1)C1CC1
InChIInChI=1S/C34H48BN3O5/c1-24(2)38(34(40)27-10-15-31(42-5)32(22-27)43-19-7-18-41-4)30-14-13-29(37(35)23-30)16-17-36(28-11-12-28)33(39)21-26-9-6-8-25(3)20-26/h6,8-10,15,20,22,24,28-30H,7,11-14,16-19,21,23H2,1-5H3/t29-,30-/m1/s1
InChIKeyHZKSLCMELQLRPD-LOYHVIPDSA-N
MW589.59 g/mol
LogP4.81
Rot. Bonds15

About CID 89092998

CID 89092998 (PubChem CID 89092998) has the molecular formula C34H48BN3O5 and a molecular weight of 589.59 g/mol.

Molecular Properties

Compound NameCID 89092998
PubChem CID89092998
Molecular FormulaC34H48BN3O5
Molecular Weight589.59 g/mol
Exact Mass589.37
IUPAC Name—
SMILES[B]N1C[C@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CC[C@@H]1CCN(C(=O)Cc1cccc(C)c1)C1CC1
InChIInChI=1S/C34H48BN3O5/c1-24(2)38(34(40)27-10-15-31(42-5)32(22-27)43-19-7-18-41-4)30-14-13-29(37(35)23-30)16-17-36(28-11-12-28)33(39)21-26-9-6-8-25(3)20-26/h6,8-10,15,20,22,24,28-30H,7,11-14,16-19,21,23H2,1-5H3/t29-,30-/m1/s1
InChIKeyHZKSLCMELQLRPD-LOYHVIPDSA-N
XLogP4.81
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.59
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89092998?
The IUPAC name of CID 89092998 (CID 89092998) is not available.
What is the SMILES notation for CID 89092998?
The canonical SMILES for CID 89092998 is [B]N1C[C@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CC[C@@H]1CCN(C(=O)Cc1cccc(C)c1)C1CC1.
What is the InChIKey of CID 89092998?
The InChIKey is HZKSLCMELQLRPD-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H48BN3O5/c1-24(2)38(34(40)27-10-15-31(42-5)32(22-27)43-19-7-18-41-4)30-14-13-29(37(35)23-30)16-17-36(28-11-12-28)33(39)21-26-9-6-8-25(3)20-26/h6,8-10,15,20,22,24,28-30H,7,11-14,16-19,21,23H2,1-5H3/t29-,30-/m1/s1.
What are the key properties of CID 89092998?
CID 89092998 has a molecular weight of 589.59 g/mol, XLogP of 4.81, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89092998 is sourced from PubChem (CID 89092998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).