CID 163736748

C118H134B2Br2Cl8FN27O18PS — CID 163736748

IUPAC—
SMILESC.CC#N.CC(=O)O.N.N#Cc1nccnc1Cl.NCc1nccnc1Cl.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12.O.O=C(CN1CCC[C@@H](C(=O)NCc2nccnc2Cl)C1)c1ccccc1.O=C(CN1CCC[C@@H](C(=O)O)C1)c1ccccc1.O=C(OCc1ccccc1)N1CCC[C@@H](c2nc(Br)c3c(Cl)nccn23)C1.O=C(OCc1ccccc1)N1CCC[C@@H](c2ncc3c(Cl)nccn23)C1.O=P(Cl)(Cl)Cl.OB(O)c1ccc(Oc2ccccc2)cc1.[2H]CF.[B]=NS
InChIInChI=1S/C19H18BrClN4O2.C19H20BrN5O2.C19H19ClN4O2.C19H21ClN4O2.C14H17NO3.C12H11BO3.C5H6ClN3.C5H2ClN3.C2H3N.C2H4O2.CH3F.CH4.BHNS.Cl3OP.H3N.H2O/c2*20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13;20-17-16-11-22-18(24(16)10-8-21-17)15-7-4-9-23(12-15)19(25)26-13-14-5-2-1-3-6-14;20-18-16(21-8-9-22-18)11-23-19(26)15-7-4-10-24(12-15)13-17(25)14-5-2-1-3-6-14;16-13(11-5-2-1-3-6-11)10-15-8-4-7-12(9-15)14(17)18;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;2*6-5-4(3-7)8-1-2-9-5;1-2-3;1-2(3)4;1-2;;1-2-3;1-5(2,3)4;;/h1-3,5-6,8,10,14H,4,7,9,11-12H2;1-3,5-6,8,10,14H,4,7,9,11-12H2,(H2,21,22);1-3,5-6,8,10-11,15H,4,7,9,12-13H2;1-3,5-6,8-9,15H,4,7,10-13H2,(H,23,26);1-3,5-6,12H,4,7-10H2,(H,17,18);1-9,14-15H;1-2H,3,7H2;1-2H;1H3;1H3,(H,3,4);1H3;1H4;3H;;1H3;1H2/t2*14-;2*15-;12-;;;;;;;;;;;/m11111.........../s1/i;;;;;;;;;;1D;;;;;
InChIKeyXNEDKYBQVKCAKE-VGZYJZQBSA-N
MW2766.64 g/mol
LogP23.08
Rot. Bonds23

About CID 163736748

CID 163736748 (PubChem CID 163736748) has the molecular formula C118H134B2Br2Cl8FN27O18PS and a molecular weight of 2766.64 g/mol.

Molecular Properties

Compound NameCID 163736748
PubChem CID163736748
Molecular FormulaC118H134B2Br2Cl8FN27O18PS
Molecular Weight2766.64 g/mol
Exact Mass2759.60
IUPAC Name—
SMILESC.CC#N.CC(=O)O.N.N#Cc1nccnc1Cl.NCc1nccnc1Cl.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12.O.O=C(CN1CCC[C@@H](C(=O)NCc2nccnc2Cl)C1)c1ccccc1.O=C(CN1CCC[C@@H](C(=O)O)C1)c1ccccc1.O=C(OCc1ccccc1)N1CCC[C@@H](c2nc(Br)c3c(Cl)nccn23)C1.O=C(OCc1ccccc1)N1CCC[C@@H](c2ncc3c(Cl)nccn23)C1.O=P(Cl)(Cl)Cl.OB(O)c1ccc(Oc2ccccc2)cc1.[2H]CF.[B]=NS
InChIInChI=1S/C19H18BrClN4O2.C19H20BrN5O2.C19H19ClN4O2.C19H21ClN4O2.C14H17NO3.C12H11BO3.C5H6ClN3.C5H2ClN3.C2H3N.C2H4O2.CH3F.CH4.BHNS.Cl3OP.H3N.H2O/c2*20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13;20-17-16-11-22-18(24(16)10-8-21-17)15-7-4-9-23(12-15)19(25)26-13-14-5-2-1-3-6-14;20-18-16(21-8-9-22-18)11-23-19(26)15-7-4-10-24(12-15)13-17(25)14-5-2-1-3-6-14;16-13(11-5-2-1-3-6-11)10-15-8-4-7-12(9-15)14(17)18;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;2*6-5-4(3-7)8-1-2-9-5;1-2-3;1-2(3)4;1-2;;1-2-3;1-5(2,3)4;;/h1-3,5-6,8,10,14H,4,7,9,11-12H2;1-3,5-6,8,10,14H,4,7,9,11-12H2,(H2,21,22);1-3,5-6,8,10-11,15H,4,7,9,12-13H2;1-3,5-6,8-9,15H,4,7,10-13H2,(H,23,26);1-3,5-6,12H,4,7-10H2,(H,17,18);1-9,14-15H;1-2H,3,7H2;1-2H;1H3;1H3,(H,3,4);1H3;1H4;3H;;1H3;1H2/t2*14-;2*15-;12-;;;;;;;;;;;/m11111.........../s1/i;;;;;;;;;;1D;;;;;
InChIKeyXNEDKYBQVKCAKE-VGZYJZQBSA-N
XLogP23.08
TPSA646.09 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds23
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002766.64
LogP ≤ 523.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163736748?
The IUPAC name of CID 163736748 (CID 163736748) is not available.
What is the SMILES notation for CID 163736748?
The canonical SMILES for CID 163736748 is C.CC#N.CC(=O)O.N.N#Cc1nccnc1Cl.NCc1nccnc1Cl.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12.O.O=C(CN1CCC[C@@H](C(=O)NCc2nccnc2Cl)C1)c1ccccc1.O=C(CN1CCC[C@@H](C(=O)O)C1)c1ccccc1.O=C(OCc1ccccc1)N1CCC[C@@H](c2nc(Br)c3c(Cl)nccn23)C1.O=C(OCc1ccccc1)N1CCC[C@@H](c2ncc3c(Cl)nccn23)C1.O=P(Cl)(Cl)Cl.OB(O)c1ccc(Oc2ccccc2)cc1.[2H]CF.[B]=NS.
What is the InChIKey of CID 163736748?
The InChIKey is XNEDKYBQVKCAKE-VGZYJZQBSA-N. The full InChI is InChI=1S/C19H18BrClN4O2.C19H20BrN5O2.C19H19ClN4O2.C19H21ClN4O2.C14H17NO3.C12H11BO3.C5H6ClN3.C5H2ClN3.C2H3N.C2H4O2.CH3F.CH4.BHNS.Cl3OP.H3N.H2O/c2*20-16-15-17(21)22-8-10-25(15)18(23-16)14-7-4-9-24(11-14)19(26)27-12-13-5-2-1-3-6-13;20-17-16-11-22-18(24(16)10-8-21-17)15-7-4-9-23(12-15)19(25)26-13-14-5-2-1-3-6-14;20-18-16(21-8-9-22-18)11-23-19(26)15-7-4-10-24(12-15)13-17(25)14-5-2-1-3-6-14;16-13(11-5-2-1-3-6-11)10-15-8-4-7-12(9-15)14(17)18;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;2*6-5-4(3-7)8-1-2-9-5;1-2-3;1-2(3)4;1-2;;1-2-3;1-5(2,3)4;;/h1-3,5-6,8,10,14H,4,7,9,11-12H2;1-3,5-6,8,10,14H,4,7,9,11-12H2,(H2,21,22);1-3,5-6,8,10-11,15H,4,7,9,12-13H2;1-3,5-6,8-9,15H,4,7,10-13H2,(H,23,26);1-3,5-6,12H,4,7-10H2,(H,17,18);1-9,14-15H;1-2H,3,7H2;1-2H;1H3;1H3,(H,3,4);1H3;1H4;3H;;1H3;1H2/t2*14-;2*15-;12-;;;;;;;;;;;/m11111.........../s1/i;;;;;;;;;;1D;;;;;.
What are the key properties of CID 163736748?
CID 163736748 has a molecular weight of 2766.64 g/mol, XLogP of 23.08, 23 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163736748 is sourced from PubChem (CID 163736748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).