CID 158403513

C111H125BBrClF27N19O19P — CID 158403513

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(Br)c2C1)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(cnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2.COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.C[B]P=O.Cc1ncc2n1CCCC2.Cl
InChIInChI=1S/C24H26F6N4O5.C22H23BrF6N4O3.C22H24F6N4O3.C19H18F6N4O3.C15H18F3NO4.C8H12N2.CH3BOP.ClH/c1-23(2,3)39-22(37)31-13(7-12-8-15(26)16(27)10-14(12)25)9-18(35)33-5-6-34-17(11-33)19(20(36)38-4)32-21(34)24(28,29)30;1-21(2,3)36-20(35)30-12(6-11-7-14(25)15(26)9-13(11)24)8-17(34)32-4-5-33-16(10-32)18(23)31-19(33)22(27,28)29;1-21(2,3)35-20(34)30-13(6-12-7-16(24)17(25)9-15(12)23)8-18(33)31-4-5-32-14(11-31)10-29-19(32)22(26,27)28;1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20;1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;1-7-9-6-8-4-2-3-5-10(7)8;1-2-4-3;/h8,10,13H,5-7,9,11H2,1-4H3,(H,31,37);7,9,12H,4-6,8,10H2,1-3H3,(H,30,35);7,9-10,13H,4-6,8,11H2,1-3H3,(H,30,34);5,7,10H,2-4,6,8,26H2,1H3;5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);6H,2-5H2,1H3;1H3;1H/t13-;12-;13-;10-;9-;;;/m11111.../s1
InChIKeyARQFJEQBEBYVJG-STSOPVBTSA-N
MW2699.42 g/mol
LogP21.43
Rot. Bonds27

About CID 158403513

CID 158403513 (PubChem CID 158403513) has the molecular formula C111H125BBrClF27N19O19P and a molecular weight of 2699.42 g/mol.

Molecular Properties

Compound NameCID 158403513
PubChem CID158403513
Molecular FormulaC111H125BBrClF27N19O19P
Molecular Weight2699.42 g/mol
Exact Mass2696.77
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(Br)c2C1)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(cnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2.COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.C[B]P=O.Cc1ncc2n1CCCC2.Cl
InChIInChI=1S/C24H26F6N4O5.C22H23BrF6N4O3.C22H24F6N4O3.C19H18F6N4O3.C15H18F3NO4.C8H12N2.CH3BOP.ClH/c1-23(2,3)39-22(37)31-13(7-12-8-15(26)16(27)10-14(12)25)9-18(35)33-5-6-34-17(11-33)19(20(36)38-4)32-21(34)24(28,29)30;1-21(2,3)36-20(35)30-12(6-11-7-14(25)15(26)9-13(11)24)8-17(34)32-4-5-33-16(10-32)18(23)31-19(33)22(27,28)29;1-21(2,3)35-20(34)30-13(6-12-7-16(24)17(25)9-15(12)23)8-18(33)31-4-5-32-14(11-31)10-29-19(32)22(26,27)28;1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20;1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;1-7-9-6-8-4-2-3-5-10(7)8;1-2-4-3;/h8,10,13H,5-7,9,11H2,1-4H3,(H,31,37);7,9,12H,4-6,8,10H2,1-3H3,(H,30,35);7,9-10,13H,4-6,8,11H2,1-3H3,(H,30,34);5,7,10H,2-4,6,8,26H2,1H3;5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);6H,2-5H2,1H3;1H3;1H/t13-;12-;13-;10-;9-;;;/m11111.../s1
InChIKeyARQFJEQBEBYVJG-STSOPVBTSA-N
XLogP21.43
TPSA456.65 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002699.42
LogP ≤ 521.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 158403513 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158403513?
The IUPAC name of CID 158403513 (CID 158403513) is not available.
What is the SMILES notation for CID 158403513?
The canonical SMILES for CID 158403513 is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(Br)c2C1)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(cnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2.COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.C[B]P=O.Cc1ncc2n1CCCC2.Cl.
What is the InChIKey of CID 158403513?
The InChIKey is ARQFJEQBEBYVJG-STSOPVBTSA-N. The full InChI is InChI=1S/C24H26F6N4O5.C22H23BrF6N4O3.C22H24F6N4O3.C19H18F6N4O3.C15H18F3NO4.C8H12N2.CH3BOP.ClH/c1-23(2,3)39-22(37)31-13(7-12-8-15(26)16(27)10-14(12)25)9-18(35)33-5-6-34-17(11-33)19(20(36)38-4)32-21(34)24(28,29)30;1-21(2,3)36-20(35)30-12(6-11-7-14(25)15(26)9-13(11)24)8-17(34)32-4-5-33-16(10-32)18(23)31-19(33)22(27,28)29;1-21(2,3)35-20(34)30-13(6-12-7-16(24)17(25)9-15(12)23)8-18(33)31-4-5-32-14(11-31)10-29-19(32)22(26,27)28;1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20;1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;1-7-9-6-8-4-2-3-5-10(7)8;1-2-4-3;/h8,10,13H,5-7,9,11H2,1-4H3,(H,31,37);7,9,12H,4-6,8,10H2,1-3H3,(H,30,35);7,9-10,13H,4-6,8,11H2,1-3H3,(H,30,34);5,7,10H,2-4,6,8,26H2,1H3;5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);6H,2-5H2,1H3;1H3;1H/t13-;12-;13-;10-;9-;;;/m11111.../s1.
What are the key properties of CID 158403513?
CID 158403513 has a molecular weight of 2699.42 g/mol, XLogP of 21.43, 27 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158403513 is sourced from PubChem (CID 158403513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).