CID 160841927

C59H88BN10O17S4 — CID 160841927

IUPAC—
SMILESNc1ccc(C(=O)NCCN(CCNC(=O)c2ccc(N)cc2)C(=O)CNC(=O)CCCCC2CCSS2)cc1.O=C(CCCCC1CCSS1)NCC(=O)NCCNC(=O)c1ccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)cc1.[B]
InChIInChI=1S/C31H50N4O13S2.C28H38N6O4S2.B/c36-15-21(39)29(48-31-28(45)27(44)26(43)22(16-37)47-31)25(42)20(38)13-34-18-7-5-17(6-8-18)30(46)33-11-10-32-24(41)14-35-23(40)4-2-1-3-19-9-12-49-50-19;29-22-9-5-20(6-10-22)27(37)31-14-16-34(17-15-32-28(38)21-7-11-23(30)12-8-21)26(36)19-33-25(35)4-2-1-3-24-13-18-39-40-24;/h5-8,19-22,25-29,31,34,36-39,42-45H,1-4,9-16H2,(H,32,41)(H,33,46)(H,35,40);5-12,24H,1-4,13-19,29-30H2,(H,31,37)(H,32,38)(H,33,35);
InChIKeyPLYKOQMMWWQKNM-UHFFFAOYSA-N
MW1348.49 g/mol
LogP-0.68
Rot. Bonds36

About CID 160841927

CID 160841927 (PubChem CID 160841927) has the molecular formula C59H88BN10O17S4 and a molecular weight of 1348.49 g/mol.

Molecular Properties

Compound NameCID 160841927
PubChem CID160841927
Molecular FormulaC59H88BN10O17S4
Molecular Weight1348.49 g/mol
Exact Mass1347.53
IUPAC Name—
SMILESNc1ccc(C(=O)NCCN(CCNC(=O)c2ccc(N)cc2)C(=O)CNC(=O)CCCCC2CCSS2)cc1.O=C(CCCCC1CCSS1)NCC(=O)NCCNC(=O)c1ccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)cc1.[B]
InChIInChI=1S/C31H50N4O13S2.C28H38N6O4S2.B/c36-15-21(39)29(48-31-28(45)27(44)26(43)22(16-37)47-31)25(42)20(38)13-34-18-7-5-17(6-8-18)30(46)33-11-10-32-24(41)14-35-23(40)4-2-1-3-19-9-12-49-50-19;29-22-9-5-20(6-10-22)27(37)31-14-16-34(17-15-32-28(38)21-7-11-23(30)12-8-21)26(36)19-33-25(35)4-2-1-3-24-13-18-39-40-24;/h5-8,19-22,25-29,31,34,36-39,42-45H,1-4,9-16H2,(H,32,41)(H,33,46)(H,35,40);5-12,24H,1-4,13-19,29-30H2,(H,31,37)(H,32,38)(H,33,35);
InChIKeyPLYKOQMMWWQKNM-UHFFFAOYSA-N
XLogP-0.68
TPSA439.28 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.49
LogP ≤ 5-0.68
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160841927?
The IUPAC name of CID 160841927 (CID 160841927) is not available.
What is the SMILES notation for CID 160841927?
The canonical SMILES for CID 160841927 is Nc1ccc(C(=O)NCCN(CCNC(=O)c2ccc(N)cc2)C(=O)CNC(=O)CCCCC2CCSS2)cc1.O=C(CCCCC1CCSS1)NCC(=O)NCCNC(=O)c1ccc(NCC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)CO)cc1.[B].
What is the InChIKey of CID 160841927?
The InChIKey is PLYKOQMMWWQKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O13S2.C28H38N6O4S2.B/c36-15-21(39)29(48-31-28(45)27(44)26(43)22(16-37)47-31)25(42)20(38)13-34-18-7-5-17(6-8-18)30(46)33-11-10-32-24(41)14-35-23(40)4-2-1-3-19-9-12-49-50-19;29-22-9-5-20(6-10-22)27(37)31-14-16-34(17-15-32-28(38)21-7-11-23(30)12-8-21)26(36)19-33-25(35)4-2-1-3-24-13-18-39-40-24;/h5-8,19-22,25-29,31,34,36-39,42-45H,1-4,9-16H2,(H,32,41)(H,33,46)(H,35,40);5-12,24H,1-4,13-19,29-30H2,(H,31,37)(H,32,38)(H,33,35);.
What are the key properties of CID 160841927?
CID 160841927 has a molecular weight of 1348.49 g/mol, XLogP of -0.68, 36 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160841927 is sourced from PubChem (CID 160841927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).