CID 163384887

C29H51BN6O7 — CID 163384887

IUPAC—
SMILESCC(C)C(C=O)NC(=O)CC(C)(C)OCC(C)(C)N.CCCNC(N)=O.[B]C(=O)OCc1ccc(NC(=O)CNC)cc1
InChIInChI=1S/C14H28N2O3.C11H13BN2O3.C4H10N2O/c1-10(2)11(8-17)16-12(18)7-14(5,6)19-9-13(3,4)15;1-13-6-10(15)14-9-4-2-8(3-5-9)7-17-11(12)16;1-2-3-6-4(5)7/h8,10-11H,7,9,15H2,1-6H3,(H,16,18);2-5,13H,6-7H2,1H3,(H,14,15);2-3H2,1H3,(H3,5,6,7)
InChIKeyOTBINHNTHPTPCX-UHFFFAOYSA-N
MW606.57 g/mol
LogP1.96
Rot. Bonds15

About CID 163384887

CID 163384887 (PubChem CID 163384887) has the molecular formula C29H51BN6O7 and a molecular weight of 606.57 g/mol.

Molecular Properties

Compound NameCID 163384887
PubChem CID163384887
Molecular FormulaC29H51BN6O7
Molecular Weight606.57 g/mol
Exact Mass606.39
IUPAC Name—
SMILESCC(C)C(C=O)NC(=O)CC(C)(C)OCC(C)(C)N.CCCNC(N)=O.[B]C(=O)OCc1ccc(NC(=O)CNC)cc1
InChIInChI=1S/C14H28N2O3.C11H13BN2O3.C4H10N2O/c1-10(2)11(8-17)16-12(18)7-14(5,6)19-9-13(3,4)15;1-13-6-10(15)14-9-4-2-8(3-5-9)7-17-11(12)16;1-2-3-6-4(5)7/h8,10-11H,7,9,15H2,1-6H3,(H,16,18);2-5,13H,6-7H2,1H3,(H,14,15);2-3H2,1H3,(H3,5,6,7)
InChIKeyOTBINHNTHPTPCX-UHFFFAOYSA-N
XLogP1.96
TPSA203.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 163384887 with MolForge

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

Launch Full Analysis

Related Compounds

[4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea
CID 162681938
CID 170596727
CID 170596727
CID 163384989
CID 163384989
[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
CID 176987623
[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 167483748
2-formamido-N-[4-(hydroxymethyl)phenyl]acetamide;3-methylbutan-2-amine;propylurea
CID 142601689
CID 177226802
CID 177226802
ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 171804817
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
CID 144713686
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide
CID 170595677
[4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate
CID 166700927
CID 174022503
CID 174022503

Frequently Asked Questions

What is the IUPAC name of CID 163384887?
The IUPAC name of CID 163384887 (CID 163384887) is not available.
What is the SMILES notation for CID 163384887?
The canonical SMILES for CID 163384887 is CC(C)C(C=O)NC(=O)CC(C)(C)OCC(C)(C)N.CCCNC(N)=O.[B]C(=O)OCc1ccc(NC(=O)CNC)cc1.
What is the InChIKey of CID 163384887?
The InChIKey is OTBINHNTHPTPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3.C11H13BN2O3.C4H10N2O/c1-10(2)11(8-17)16-12(18)7-14(5,6)19-9-13(3,4)15;1-13-6-10(15)14-9-4-2-8(3-5-9)7-17-11(12)16;1-2-3-6-4(5)7/h8,10-11H,7,9,15H2,1-6H3,(H,16,18);2-5,13H,6-7H2,1H3,(H,14,15);2-3H2,1H3,(H3,5,6,7).
What are the key properties of CID 163384887?
CID 163384887 has a molecular weight of 606.57 g/mol, XLogP of 1.96, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163384887 is sourced from PubChem (CID 163384887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).