CID 168891726

C37H66B4N12O10 — CID 168891726

IUPAC—
SMILESCC.[B]NC(=O)CN(CC(=O)N[B])CC(=O)NCCCCCNC(=O)CN(CC(=O)NCCCCCNC(=O)CN(CC(=O)N[B])CC(=O)N[B])CC(=O)NCCCCCC(C)=O
InChIInChI=1S/C35H60B4N12O10.C2H6/c1-26(52)11-5-2-6-12-40-27(53)17-49(18-28(54)41-13-7-3-9-15-43-30(56)20-50(22-32(58)45-36)23-33(59)46-37)19-29(55)42-14-8-4-10-16-44-31(57)21-51(24-34(60)47-38)25-35(61)48-39;1-2/h2-25H2,1H3,(H,40,53)(H,41,54)(H,42,55)(H,43,56)(H,44,57)(H,45,58)(H,46,59)(H,47,60)(H,48,61);1-2H3
InChIKeyPKIPNDNAISENQT-UHFFFAOYSA-N
MW882.26 g/mol
LogP-5.21
Rot. Bonds36

About CID 168891726

CID 168891726 (PubChem CID 168891726) has the molecular formula C37H66B4N12O10 and a molecular weight of 882.26 g/mol.

Molecular Properties

Compound NameCID 168891726
PubChem CID168891726
Molecular FormulaC37H66B4N12O10
Molecular Weight882.26 g/mol
Exact Mass882.54
IUPAC Name—
SMILESCC.[B]NC(=O)CN(CC(=O)N[B])CC(=O)NCCCCCNC(=O)CN(CC(=O)NCCCCCNC(=O)CN(CC(=O)N[B])CC(=O)N[B])CC(=O)NCCCCCC(C)=O
InChIInChI=1S/C35H60B4N12O10.C2H6/c1-26(52)11-5-2-6-12-40-27(53)17-49(18-28(54)41-13-7-3-9-15-43-30(56)20-50(22-32(58)45-36)23-33(59)46-37)19-29(55)42-14-8-4-10-16-44-31(57)21-51(24-34(60)47-38)25-35(61)48-39;1-2/h2-25H2,1H3,(H,40,53)(H,41,54)(H,42,55)(H,43,56)(H,44,57)(H,45,58)(H,46,59)(H,47,60)(H,48,61);1-2H3
InChIKeyPKIPNDNAISENQT-UHFFFAOYSA-N
XLogP-5.21
TPSA288.69 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.26
LogP ≤ 5-5.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze CID 168891726 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

N-methyl-2-[2-oxobutyl-[2-oxo-2-(6-oxoheptylamino)ethyl]amino]acetamide
CID 160754701
ethane;N-(6-oxoheptyl)butanamide
CID 143878068
N,N'-bis(6-oxoheptyl)hexanediamide;butane;ethane
CID 145408136
6-[[2-[[2-oxo-2-(6-oxoheptylamino)ethyl]-[2-oxo-2-(4-oxopentylamino)ethyl]amino]acetyl]amino]-N-phenylhexanamide
CID 118017030
N-(12-oxotridecyl)propanamide
CID 171540592
N-ethyl-N-[2-oxo-2-(6-oxoheptylamino)ethyl]propanamide
CID 155427463
ethane;4-(methylamino)-N-(6-oxoheptyl)butanamide
CID 177339122
N-(8-oxononyl)acetamide
CID 58114719
N-(10-oxoundecyl)dodecanamide
CID 171771299
8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid
CID 159429348
CID 174074733
CID 174074733
5-amino-N-(11-oxododecyl)pentanamide
CID 171093439

Frequently Asked Questions

What is the IUPAC name of CID 168891726?
The IUPAC name of CID 168891726 (CID 168891726) is not available.
What is the SMILES notation for CID 168891726?
The canonical SMILES for CID 168891726 is CC.[B]NC(=O)CN(CC(=O)N[B])CC(=O)NCCCCCNC(=O)CN(CC(=O)NCCCCCNC(=O)CN(CC(=O)N[B])CC(=O)N[B])CC(=O)NCCCCCC(C)=O.
What is the InChIKey of CID 168891726?
The InChIKey is PKIPNDNAISENQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60B4N12O10.C2H6/c1-26(52)11-5-2-6-12-40-27(53)17-49(18-28(54)41-13-7-3-9-15-43-30(56)20-50(22-32(58)45-36)23-33(59)46-37)19-29(55)42-14-8-4-10-16-44-31(57)21-51(24-34(60)47-38)25-35(61)48-39;1-2/h2-25H2,1H3,(H,40,53)(H,41,54)(H,42,55)(H,43,56)(H,44,57)(H,45,58)(H,46,59)(H,47,60)(H,48,61);1-2H3.
What are the key properties of CID 168891726?
CID 168891726 has a molecular weight of 882.26 g/mol, XLogP of -5.21, 36 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168891726 is sourced from PubChem (CID 168891726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).