CID 163369912

C32H43B3N2O8 — CID 163369912

IUPAC—
SMILES[B]c1cc(B(O)O)cc(C(=O)N(CC(=O)O)C2CCC(CC3CCC(NC(=O)c4cc(CCC)cc(B(O)O)c4)CC3)CC2)c1
InChIInChI=1S/C32H43B3N2O8/c1-2-3-22-13-23(16-26(14-22)34(42)43)31(40)36-28-8-4-20(5-9-28)12-21-6-10-29(11-7-21)37(19-30(38)39)32(41)24-15-25(33)18-27(17-24)35(44)45/h13-18,20-21,28-29,42-45H,2-12,19H2,1H3,(H,36,40)(H,38,39)
InChIKeyRYGXSMVKEPGWOQ-UHFFFAOYSA-N
MW616.14 g/mol
LogP0.26
Rot. Bonds12

About CID 163369912

CID 163369912 (PubChem CID 163369912) has the molecular formula C32H43B3N2O8 and a molecular weight of 616.14 g/mol.

Molecular Properties

Compound NameCID 163369912
PubChem CID163369912
Molecular FormulaC32H43B3N2O8
Molecular Weight616.14 g/mol
Exact Mass616.33
IUPAC Name—
SMILES[B]c1cc(B(O)O)cc(C(=O)N(CC(=O)O)C2CCC(CC3CCC(NC(=O)c4cc(CCC)cc(B(O)O)c4)CC3)CC2)c1
InChIInChI=1S/C32H43B3N2O8/c1-2-3-22-13-23(16-26(14-22)34(42)43)31(40)36-28-8-4-20(5-9-28)12-21-6-10-29(11-7-21)37(19-30(38)39)32(41)24-15-25(33)18-27(17-24)35(44)45/h13-18,20-21,28-29,42-45H,2-12,19H2,1H3,(H,36,40)(H,38,39)
InChIKeyRYGXSMVKEPGWOQ-UHFFFAOYSA-N
XLogP0.26
TPSA167.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.14
LogP ≤ 50.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89056342
CID 89056342
1-N,3-N,5-N-tris(4-propylcyclohexyl)benzene-1,3,5-tricarboxamide
CID 67413322
2-[cyclopropyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 94718590
3-N-[4-(dimethylamino)cyclohexyl]-1-N-[[4-(dimethylamino)cyclohexyl]methyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide
CID 144774746
2-[cyclopropyl-(3,5-dimethoxybenzoyl)amino]acetic acid
CID 60825353
3-N-[4-(dimethylamino)cyclohexyl]-1-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[2-(ethylamino)-2-oxoethoxy]benzene-1,3-dicarboxamide
CID 159819745
N-cyclopropyl-3-methoxy-5-(4-methoxybutyl)benzamide
CID 70313971
N-cyclopropyl-4-[[cyclopropyl(propanoyl)amino]methyl]benzamide
CID 33341018
1-N-cyclopropyl-3-N,3-N-diethyl-5-methylbenzene-1,3-dicarboxamide
CID 91483552
4-[(4-propylcyclohexyl)carbamoyl]benzoic acid
CID 61409748
2-[cyclopropyl(propylcarbamoyl)amino]acetic acid
CID 60828450
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 33339391

Frequently Asked Questions

What is the IUPAC name of CID 163369912?
The IUPAC name of CID 163369912 (CID 163369912) is not available.
What is the SMILES notation for CID 163369912?
The canonical SMILES for CID 163369912 is [B]c1cc(B(O)O)cc(C(=O)N(CC(=O)O)C2CCC(CC3CCC(NC(=O)c4cc(CCC)cc(B(O)O)c4)CC3)CC2)c1.
What is the InChIKey of CID 163369912?
The InChIKey is RYGXSMVKEPGWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43B3N2O8/c1-2-3-22-13-23(16-26(14-22)34(42)43)31(40)36-28-8-4-20(5-9-28)12-21-6-10-29(11-7-21)37(19-30(38)39)32(41)24-15-25(33)18-27(17-24)35(44)45/h13-18,20-21,28-29,42-45H,2-12,19H2,1H3,(H,36,40)(H,38,39).
What are the key properties of CID 163369912?
CID 163369912 has a molecular weight of 616.14 g/mol, XLogP of 0.26, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163369912 is sourced from PubChem (CID 163369912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).