CID 20798602

C31H55B2N7O14P2S — CID 20798602

IUPAC—
SMILES[B]CC(=O)N(CCNC(=O)CN(CCOP(=O)(O)OCCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)C[B])CC(=O)NCCOP(=O)(O)O
InChIInChI=1S/C31H55B2N7O14P2S/c32-18-28(44)39(20-27(43)36-12-16-52-55(47,48)49)13-11-35-26(42)21-40(29(45)19-33)14-17-54-56(50,51)53-15-7-3-1-2-6-10-34-25(41)9-5-4-8-24-30-23(22-57-24)37-31(46)38-30/h23-24,30H,1-22H2,(H,34,41)(H,35,42)(H,36,43)(H,50,51)(H2,37,38,46)(H2,47,48,49)
InChIKeyNSCNDMMFYORTIF-UHFFFAOYSA-N
MW865.45 g/mol
LogP-0.92
Rot. Bonds31

About CID 20798602

CID 20798602 (PubChem CID 20798602) has the molecular formula C31H55B2N7O14P2S and a molecular weight of 865.45 g/mol.

Molecular Properties

Compound NameCID 20798602
PubChem CID20798602
Molecular FormulaC31H55B2N7O14P2S
Molecular Weight865.45 g/mol
Exact Mass865.32
IUPAC Name—
SMILES[B]CC(=O)N(CCNC(=O)CN(CCOP(=O)(O)OCCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)C[B])CC(=O)NCCOP(=O)(O)O
InChIInChI=1S/C31H55B2N7O14P2S/c32-18-28(44)39(20-27(43)36-12-16-52-55(47,48)49)13-11-35-26(42)21-40(29(45)19-33)14-17-54-56(50,51)53-15-7-3-1-2-6-10-34-25(41)9-5-4-8-24-30-23(22-57-24)37-31(46)38-30/h23-24,30H,1-22H2,(H,34,41)(H,35,42)(H,36,43)(H,50,51)(H2,37,38,46)(H2,47,48,49)
InChIKeyNSCNDMMFYORTIF-UHFFFAOYSA-N
XLogP-0.92
TPSA291.57 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.45
LogP ≤ 5-0.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid
CID 95710344
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(6-sulfanyloxyhexyl)pentanamide
CID 163480338
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
N-[3-(dimethylamino)propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 126553030
6-[6-[[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-methylphosphinic acid
CID 58835584
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 51340998
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 124786589
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 124787398
N-[5-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-10-[ethoxy(fluoro)phosphoryl]decanamide
CID 95858594

Frequently Asked Questions

What is the IUPAC name of CID 20798602?
The IUPAC name of CID 20798602 (CID 20798602) is not available.
What is the SMILES notation for CID 20798602?
The canonical SMILES for CID 20798602 is [B]CC(=O)N(CCNC(=O)CN(CCOP(=O)(O)OCCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)C[B])CC(=O)NCCOP(=O)(O)O.
What is the InChIKey of CID 20798602?
The InChIKey is NSCNDMMFYORTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55B2N7O14P2S/c32-18-28(44)39(20-27(43)36-12-16-52-55(47,48)49)13-11-35-26(42)21-40(29(45)19-33)14-17-54-56(50,51)53-15-7-3-1-2-6-10-34-25(41)9-5-4-8-24-30-23(22-57-24)37-31(46)38-30/h23-24,30H,1-22H2,(H,34,41)(H,35,42)(H,36,43)(H,50,51)(H2,37,38,46)(H2,47,48,49).
What are the key properties of CID 20798602?
CID 20798602 has a molecular weight of 865.45 g/mol, XLogP of -0.92, 31 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20798602 is sourced from PubChem (CID 20798602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).