CID 59958038

C23H25BN2O8 — CID 59958038

IUPAC—
SMILES[B]C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)COc1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/C23H25BN2O8/c1-12(2)9-17(22(31)26-16(21(24)30)10-19(28)29)25-18(27)11-34-20-14-6-4-3-5-13(14)7-8-15(20)23(32)33/h3-8,12,16-17H,9-11H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)(H,32,33)/t16-,17-/m0/s1
InChIKeySDTQICJIHYNTRF-IRXDYDNUSA-N
MW468.27 g/mol
LogP1.10
Rot. Bonds12

About CID 59958038

CID 59958038 (PubChem CID 59958038) has the molecular formula C23H25BN2O8 and a molecular weight of 468.27 g/mol.

Molecular Properties

Compound NameCID 59958038
PubChem CID59958038
Molecular FormulaC23H25BN2O8
Molecular Weight468.27 g/mol
Exact Mass468.17
IUPAC Name—
SMILES[B]C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)COc1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/C23H25BN2O8/c1-12(2)9-17(22(31)26-16(21(24)30)10-19(28)29)25-18(27)11-34-20-14-6-4-3-5-13(14)7-8-15(20)23(32)33/h3-8,12,16-17H,9-11H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)(H,32,33)/t16-,17-/m0/s1
InChIKeySDTQICJIHYNTRF-IRXDYDNUSA-N
XLogP1.10
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 20659611
1-[2-(4-fluoroanilino)-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 45419231
(2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid
CID 20659576
2-[2-(1-hydroxyethyl)naphthalen-1-yl]oxy-N-propan-2-ylacetamide
CID 43504387
N-(4-methylpentan-2-yl)-2-naphthalen-1-yloxyacetamide
CID 11839391
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenoxyacetamide
CID 110351364
potassium;hydride;2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]propanoic acid
CID 173234898
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
1-(2-hydroxy-2-methylpropoxy)naphthalene-2-carboxylic acid
CID 61379131
2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 60940712
(3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid
CID 46882770
1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid
CID 63464162

Frequently Asked Questions

What is the IUPAC name of CID 59958038?
The IUPAC name of CID 59958038 (CID 59958038) is not available.
What is the SMILES notation for CID 59958038?
The canonical SMILES for CID 59958038 is [B]C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)COc1c(C(=O)O)ccc2ccccc12.
What is the InChIKey of CID 59958038?
The InChIKey is SDTQICJIHYNTRF-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H25BN2O8/c1-12(2)9-17(22(31)26-16(21(24)30)10-19(28)29)25-18(27)11-34-20-14-6-4-3-5-13(14)7-8-15(20)23(32)33/h3-8,12,16-17H,9-11H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)(H,32,33)/t16-,17-/m0/s1.
What are the key properties of CID 59958038?
CID 59958038 has a molecular weight of 468.27 g/mol, XLogP of 1.10, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59958038 is sourced from PubChem (CID 59958038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).