CID 164959593

C78H101BF9N11NaO5S3 — CID 164959593

IUPAC—
SMILESCCc1cc(CC(=O)C(=O)O)cnc1N.C[C@H]1CC=C(c2ccc3sc(C4CCN(CCC(F)(F)F)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CCN(CCC(F)(F)F)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(CCC(F)(F)F)CC4)nc3c2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C26H34F3N3O2S.C21H28F3N3S.C21H26F3N3S.C10H12N2O3.B.Na.H/c1-17-5-7-21(32(16-17)24(33)34-25(2,3)4)19-6-8-22-20(15-19)30-23(35-22)18-9-12-31(13-10-18)14-11-26(27,28)29;2*1-14-2-4-17(25-13-14)16-3-5-19-18(12-16)26-20(28-19)15-6-9-27(10-7-15)11-8-21(22,23)24;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;;;/h6-8,15,17-18H,5,9-14,16H2,1-4H3;3,5,12,14-15,17,25H,2,4,6-11,13H2,1H3;3,5,12,14-15H,2,4,6-11,13H2,1H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);;;/q;;;;;+1;-1/t17-;14-,17+;14-;;;;/m000..../s1
InChIKeySTSPSXNVYUXVBQ-UMOQIJMNSA-N
MW1573.72 g/mol
LogP15.34
Rot. Bonds16

About CID 164959593

CID 164959593 (PubChem CID 164959593) has the molecular formula C78H101BF9N11NaO5S3 and a molecular weight of 1573.72 g/mol.

Molecular Properties

Compound NameCID 164959593
PubChem CID164959593
Molecular FormulaC78H101BF9N11NaO5S3
Molecular Weight1573.72 g/mol
Exact Mass1572.70
IUPAC Name—
SMILESCCc1cc(CC(=O)C(=O)O)cnc1N.C[C@H]1CC=C(c2ccc3sc(C4CCN(CCC(F)(F)F)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CCN(CCC(F)(F)F)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(CCC(F)(F)F)CC4)nc3c2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C26H34F3N3O2S.C21H28F3N3S.C21H26F3N3S.C10H12N2O3.B.Na.H/c1-17-5-7-21(32(16-17)24(33)34-25(2,3)4)19-6-8-22-20(15-19)30-23(35-22)18-9-12-31(13-10-18)14-11-26(27,28)29;2*1-14-2-4-17(25-13-14)16-3-5-19-18(12-16)26-20(28-19)15-6-9-27(10-7-15)11-8-21(22,23)24;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;;;/h6-8,15,17-18H,5,9-14,16H2,1-4H3;3,5,12,14-15,17,25H,2,4,6-11,13H2,1H3;3,5,12,14-15H,2,4,6-11,13H2,1H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);;;/q;;;;;+1;-1/t17-;14-,17+;14-;;;;/m000..../s1
InChIKeySTSPSXNVYUXVBQ-UMOQIJMNSA-N
XLogP15.34
TPSA195.60 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.72
LogP ≤ 515.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164959593?
The IUPAC name of CID 164959593 (CID 164959593) is not available.
What is the SMILES notation for CID 164959593?
The canonical SMILES for CID 164959593 is CCc1cc(CC(=O)C(=O)O)cnc1N.C[C@H]1CC=C(c2ccc3sc(C4CCN(CCC(F)(F)F)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4CCN(CCC(F)(F)F)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(CCC(F)(F)F)CC4)nc3c2)NC1.[B].[H-].[Na+].
What is the InChIKey of CID 164959593?
The InChIKey is STSPSXNVYUXVBQ-UMOQIJMNSA-N. The full InChI is InChI=1S/C26H34F3N3O2S.C21H28F3N3S.C21H26F3N3S.C10H12N2O3.B.Na.H/c1-17-5-7-21(32(16-17)24(33)34-25(2,3)4)19-6-8-22-20(15-19)30-23(35-22)18-9-12-31(13-10-18)14-11-26(27,28)29;2*1-14-2-4-17(25-13-14)16-3-5-19-18(12-16)26-20(28-19)15-6-9-27(10-7-15)11-8-21(22,23)24;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;;;/h6-8,15,17-18H,5,9-14,16H2,1-4H3;3,5,12,14-15,17,25H,2,4,6-11,13H2,1H3;3,5,12,14-15H,2,4,6-11,13H2,1H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);;;/q;;;;;+1;-1/t17-;14-,17+;14-;;;;/m000..../s1.
What are the key properties of CID 164959593?
CID 164959593 has a molecular weight of 1573.72 g/mol, XLogP of 15.34, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164959593 is sourced from PubChem (CID 164959593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).