CID 158050721

C59H58Br2F3N13O8S3 — CID 158050721

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.C[C@@]12C[C@@H](C(=O)Cc3cccc(Br)n3)N[C@@H]1C2.O=CC(F)(F)F.S.S=S
InChIInChI=1S/C28H26BrN7O3.C16H14N4O3.C13H15BrN2O.C2HF3O.S2.H2S/c1-15(37)26-19-9-17(18-12-30-16(2)31-13-18)7-8-20(19)35(34-26)14-25(38)36-21(10-28(3)11-22(28)36)27(39)33-24-6-4-5-23(29)32-24;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-13-6-9(16-11(13)7-13)10(17)5-8-3-2-4-12(14)15-8;3-2(4,5)1-6;1-2;/h4-9,12-13,21-22H,10-11,14H2,1-3H3,(H,32,33,39);3-7H,8H2,1-2H3,(H,22,23);2-4,9,11,16H,5-7H2,1H3;1H;;1H2/t21-,22+,28-;;9-,11+,13-;;;/m0.0.../s1
InChIKeyFJLGQSLPVXNEPZ-XRBKLDRBSA-N
MW1390.20 g/mol
LogP9.22
Rot. Bonds13

About CID 158050721

CID 158050721 (PubChem CID 158050721) has the molecular formula C59H58Br2F3N13O8S3 and a molecular weight of 1390.20 g/mol.

Molecular Properties

Compound NameCID 158050721
PubChem CID158050721
Molecular FormulaC59H58Br2F3N13O8S3
Molecular Weight1390.20 g/mol
Exact Mass1387.20
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.C[C@@]12C[C@@H](C(=O)Cc3cccc(Br)n3)N[C@@H]1C2.O=CC(F)(F)F.S.S=S
InChIInChI=1S/C28H26BrN7O3.C16H14N4O3.C13H15BrN2O.C2HF3O.S2.H2S/c1-15(37)26-19-9-17(18-12-30-16(2)31-13-18)7-8-20(19)35(34-26)14-25(38)36-21(10-28(3)11-22(28)36)27(39)33-24-6-4-5-23(29)32-24;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-13-6-9(16-11(13)7-13)10(17)5-8-3-2-4-12(14)15-8;3-2(4,5)1-6;1-2;/h4-9,12-13,21-22H,10-11,14H2,1-3H3,(H,32,33,39);3-7H,8H2,1-2H3,(H,22,23);2-4,9,11,16H,5-7H2,1H3;1H;;1H2/t21-,22+,28-;;9-,11+,13-;;;/m0.0.../s1
InChIKeyFJLGQSLPVXNEPZ-XRBKLDRBSA-N
XLogP9.22
TPSA280.00 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001390.20
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158050721?
The IUPAC name of CID 158050721 (CID 158050721) is not available.
What is the SMILES notation for CID 158050721?
The canonical SMILES for CID 158050721 is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.C[C@@]12C[C@@H](C(=O)Cc3cccc(Br)n3)N[C@@H]1C2.O=CC(F)(F)F.S.S=S.
What is the InChIKey of CID 158050721?
The InChIKey is FJLGQSLPVXNEPZ-XRBKLDRBSA-N. The full InChI is InChI=1S/C28H26BrN7O3.C16H14N4O3.C13H15BrN2O.C2HF3O.S2.H2S/c1-15(37)26-19-9-17(18-12-30-16(2)31-13-18)7-8-20(19)35(34-26)14-25(38)36-21(10-28(3)11-22(28)36)27(39)33-24-6-4-5-23(29)32-24;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-13-6-9(16-11(13)7-13)10(17)5-8-3-2-4-12(14)15-8;3-2(4,5)1-6;1-2;/h4-9,12-13,21-22H,10-11,14H2,1-3H3,(H,32,33,39);3-7H,8H2,1-2H3,(H,22,23);2-4,9,11,16H,5-7H2,1H3;1H;;1H2/t21-,22+,28-;;9-,11+,13-;;;/m0.0.../s1.
What are the key properties of CID 158050721?
CID 158050721 has a molecular weight of 1390.20 g/mol, XLogP of 9.22, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158050721 is sourced from PubChem (CID 158050721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).