CID 167580382

C56H74B2F2N16O4S2 — CID 167580382

IUPAC—
SMILESC.C.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2cccc(Nc3cc(C)[nH]n3)n2)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2cccc(Nc3cc(C)[nH]n3)n2)CC1.S.S.[B].[B]
InChIInChI=1S/2C27H31FN8O2.2CH4.2B.2H2S/c2*1-17-13-24(35-34-17)33-23-6-4-5-22(32-23)19-9-11-27(38-3,12-10-19)26(37)31-18(2)20-7-8-25(29-14-20)36-16-21(28)15-30-36;;;;;;/h2*4-8,13-16,18-19H,9-12H2,1-3H3,(H,31,37)(H2,32,33,34,35);2*1H4;;;2*1H2/t2*18-,19?,27?;;;;;;/m00....../s1
InChIKeyQLNAMALMHRDDRJ-UDGCQHIHSA-N
MW1159.07 g/mol
LogP9.73
Rot. Bonds16

About CID 167580382

CID 167580382 (PubChem CID 167580382) has the molecular formula C56H74B2F2N16O4S2 and a molecular weight of 1159.07 g/mol.

Molecular Properties

Compound NameCID 167580382
PubChem CID167580382
Molecular FormulaC56H74B2F2N16O4S2
Molecular Weight1159.07 g/mol
Exact Mass1158.57
IUPAC Name—
SMILESC.C.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2cccc(Nc3cc(C)[nH]n3)n2)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2cccc(Nc3cc(C)[nH]n3)n2)CC1.S.S.[B].[B]
InChIInChI=1S/2C27H31FN8O2.2CH4.2B.2H2S/c2*1-17-13-24(35-34-17)33-23-6-4-5-22(32-23)19-9-11-27(38-3,12-10-19)26(37)31-18(2)20-7-8-25(29-14-20)36-16-21(28)15-30-36;;;;;;/h2*4-8,13-16,18-19H,9-12H2,1-3H3,(H,31,37)(H2,32,33,34,35);2*1H4;;;2*1H2/t2*18-,19?,27?;;;;;;/m00....../s1
InChIKeyQLNAMALMHRDDRJ-UDGCQHIHSA-N
XLogP9.73
TPSA245.28 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001159.07
LogP ≤ 59.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167580382?
The IUPAC name of CID 167580382 (CID 167580382) is not available.
What is the SMILES notation for CID 167580382?
The canonical SMILES for CID 167580382 is C.C.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2cccc(Nc3cc(C)[nH]n3)n2)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2cccc(Nc3cc(C)[nH]n3)n2)CC1.S.S.[B].[B].
What is the InChIKey of CID 167580382?
The InChIKey is QLNAMALMHRDDRJ-UDGCQHIHSA-N. The full InChI is InChI=1S/2C27H31FN8O2.2CH4.2B.2H2S/c2*1-17-13-24(35-34-17)33-23-6-4-5-22(32-23)19-9-11-27(38-3,12-10-19)26(37)31-18(2)20-7-8-25(29-14-20)36-16-21(28)15-30-36;;;;;;/h2*4-8,13-16,18-19H,9-12H2,1-3H3,(H,31,37)(H2,32,33,34,35);2*1H4;;;2*1H2/t2*18-,19?,27?;;;;;;/m00....../s1.
What are the key properties of CID 167580382?
CID 167580382 has a molecular weight of 1159.07 g/mol, XLogP of 9.73, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167580382 is sourced from PubChem (CID 167580382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).