CID 89056405

C29H32BN3O3 — CID 89056405

IUPAC—
SMILES[B]CC(=O)C12CCC(c3ccc4nc(C5CCCN5C(=O)OCc5ccccc5)[nH]c4c3)(CC1)CC2
InChIInChI=1S/C29H32BN3O3/c30-18-25(34)29-13-10-28(11-14-29,12-15-29)21-8-9-22-23(17-21)32-26(31-22)24-7-4-16-33(24)27(35)36-19-20-5-2-1-3-6-20/h1-3,5-6,8-9,17,24H,4,7,10-16,18-19H2,(H,31,32)
InChIKeyRJEPIYZTOKSFCC-UHFFFAOYSA-N
MW481.41 g/mol
LogP5.78
Rot. Bonds6

About CID 89056405

CID 89056405 (PubChem CID 89056405) has the molecular formula C29H32BN3O3 and a molecular weight of 481.41 g/mol.

Molecular Properties

Compound NameCID 89056405
PubChem CID89056405
Molecular FormulaC29H32BN3O3
Molecular Weight481.41 g/mol
Exact Mass481.25
IUPAC Name—
SMILES[B]CC(=O)C12CCC(c3ccc4nc(C5CCCN5C(=O)OCc5ccccc5)[nH]c4c3)(CC1)CC2
InChIInChI=1S/C29H32BN3O3/c30-18-25(34)29-13-10-28(11-14-29,12-15-29)21-8-9-22-23(17-21)32-26(31-22)24-7-4-16-33(24)27(35)36-19-20-5-2-1-3-6-20/h1-3,5-6,8-9,17,24H,4,7,10-16,18-19H2,(H,31,32)
InChIKeyRJEPIYZTOKSFCC-UHFFFAOYSA-N
XLogP5.78
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzyl (2S)-2-[6-[2-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 89491865
benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
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2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid
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benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 58348763
5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
CID 125453058
tert-butyl 2-[6-[[N-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540403
2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
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Frequently Asked Questions

What is the IUPAC name of CID 89056405?
The IUPAC name of CID 89056405 (CID 89056405) is not available.
What is the SMILES notation for CID 89056405?
The canonical SMILES for CID 89056405 is [B]CC(=O)C12CCC(c3ccc4nc(C5CCCN5C(=O)OCc5ccccc5)[nH]c4c3)(CC1)CC2.
What is the InChIKey of CID 89056405?
The InChIKey is RJEPIYZTOKSFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BN3O3/c30-18-25(34)29-13-10-28(11-14-29,12-15-29)21-8-9-22-23(17-21)32-26(31-22)24-7-4-16-33(24)27(35)36-19-20-5-2-1-3-6-20/h1-3,5-6,8-9,17,24H,4,7,10-16,18-19H2,(H,31,32).
What are the key properties of CID 89056405?
CID 89056405 has a molecular weight of 481.41 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89056405 is sourced from PubChem (CID 89056405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).