CID 89016344

C24H35BN4O6 — CID 89016344

IUPAC—
SMILES[B]N(C)CC(=O)N(C)CC(=O)O[C@@H](CC(C)C)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H35BN4O6/c1-18(2)14-20(35-22(31)16-26(3)21(30)15-27(4)25)23(32)28-10-12-29(13-11-28)24(33)34-17-19-8-6-5-7-9-19/h5-9,18,20H,10-17H2,1-4H3/t20-/m0/s1
InChIKeyIPNABPRIGPMLQK-FQEVSTJZSA-N
MW486.38 g/mol
LogP0.90
Rot. Bonds10

About CID 89016344

CID 89016344 (PubChem CID 89016344) has the molecular formula C24H35BN4O6 and a molecular weight of 486.38 g/mol.

Molecular Properties

Compound NameCID 89016344
PubChem CID89016344
Molecular FormulaC24H35BN4O6
Molecular Weight486.38 g/mol
Exact Mass486.26
IUPAC Name—
SMILES[B]N(C)CC(=O)N(C)CC(=O)O[C@@H](CC(C)C)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H35BN4O6/c1-18(2)14-20(35-22(31)16-26(3)21(30)15-27(4)25)23(32)28-10-12-29(13-11-28)24(33)34-17-19-8-6-5-7-9-19/h5-9,18,20H,10-17H2,1-4H3/t20-/m0/s1
InChIKeyIPNABPRIGPMLQK-FQEVSTJZSA-N
XLogP0.90
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[(2S)-4-methyl-2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]oxypentanoyl]piperazine-1-carboxylate
CID 58010940
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate
CID 131999377
benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
CID 108567896
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568153
benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
CID 23014453
benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352237
benzyl 4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazine-1-carboxylate
CID 108568968
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218

Frequently Asked Questions

What is the IUPAC name of CID 89016344?
The IUPAC name of CID 89016344 (CID 89016344) is not available.
What is the SMILES notation for CID 89016344?
The canonical SMILES for CID 89016344 is [B]N(C)CC(=O)N(C)CC(=O)O[C@@H](CC(C)C)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of CID 89016344?
The InChIKey is IPNABPRIGPMLQK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H35BN4O6/c1-18(2)14-20(35-22(31)16-26(3)21(30)15-27(4)25)23(32)28-10-12-29(13-11-28)24(33)34-17-19-8-6-5-7-9-19/h5-9,18,20H,10-17H2,1-4H3/t20-/m0/s1.
What are the key properties of CID 89016344?
CID 89016344 has a molecular weight of 486.38 g/mol, XLogP of 0.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89016344 is sourced from PubChem (CID 89016344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).