CID 89258160

C38H54B2N8O7 — CID 89258160

IUPAC—
SMILES[B]c1cc(C[C@@H](NC(=O)N2CCC(NC(=O)NC)CC2)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N2CCC(c3ccncc3)CC2)cc([B])c1O
InChIInChI=1S/C38H54B2N8O7/c1-38(2,3)55-37(54)43-14-6-5-7-30(34(51)47-17-10-26(11-18-47)25-8-15-42-16-9-25)45-33(50)31(23-24-21-28(39)32(49)29(40)22-24)46-36(53)48-19-12-27(13-20-48)44-35(52)41-4/h8-9,15-16,21-22,26-27,30-31,49H,5-7,10-14,17-20,23H2,1-4H3,(H,43,54)(H,45,50)(H,46,53)(H2,41,44,52)/t30?,31-/m1/s1
InChIKeyIZCXKIMXBBLEEQ-NLIBRCFJSA-N
MW756.52 g/mol
LogP0.97
Rot. Bonds13

About CID 89258160

CID 89258160 (PubChem CID 89258160) has the molecular formula C38H54B2N8O7 and a molecular weight of 756.52 g/mol.

Molecular Properties

Compound NameCID 89258160
PubChem CID89258160
Molecular FormulaC38H54B2N8O7
Molecular Weight756.52 g/mol
Exact Mass756.43
IUPAC Name—
SMILES[B]c1cc(C[C@@H](NC(=O)N2CCC(NC(=O)NC)CC2)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N2CCC(c3ccncc3)CC2)cc([B])c1O
InChIInChI=1S/C38H54B2N8O7/c1-38(2,3)55-37(54)43-14-6-5-7-30(34(51)47-17-10-26(11-18-47)25-8-15-42-16-9-25)45-33(50)31(23-24-21-28(39)32(49)29(40)22-24)46-36(53)48-19-12-27(13-20-48)44-35(52)41-4/h8-9,15-16,21-22,26-27,30-31,49H,5-7,10-14,17-20,23H2,1-4H3,(H,43,54)(H,45,50)(H,46,53)(H2,41,44,52)/t30?,31-/m1/s1
InChIKeyIZCXKIMXBBLEEQ-NLIBRCFJSA-N
XLogP0.97
TPSA194.33 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.52
LogP ≤ 50.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 89258160 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89258160?
The IUPAC name of CID 89258160 (CID 89258160) is not available.
What is the SMILES notation for CID 89258160?
The canonical SMILES for CID 89258160 is [B]c1cc(C[C@@H](NC(=O)N2CCC(NC(=O)NC)CC2)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N2CCC(c3ccncc3)CC2)cc([B])c1O.
What is the InChIKey of CID 89258160?
The InChIKey is IZCXKIMXBBLEEQ-NLIBRCFJSA-N. The full InChI is InChI=1S/C38H54B2N8O7/c1-38(2,3)55-37(54)43-14-6-5-7-30(34(51)47-17-10-26(11-18-47)25-8-15-42-16-9-25)45-33(50)31(23-24-21-28(39)32(49)29(40)22-24)46-36(53)48-19-12-27(13-20-48)44-35(52)41-4/h8-9,15-16,21-22,26-27,30-31,49H,5-7,10-14,17-20,23H2,1-4H3,(H,43,54)(H,45,50)(H,46,53)(H2,41,44,52)/t30?,31-/m1/s1.
What are the key properties of CID 89258160?
CID 89258160 has a molecular weight of 756.52 g/mol, XLogP of 0.97, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89258160 is sourced from PubChem (CID 89258160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).