CID 157145235

C58H68BCl3N14O7U — CID 157145235

IUPAC—
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)C1.[3H][B].[U]
InChIInChI=1S/C29H32ClN7O3.C17H19ClN6.C12H15NO4.BH.ClH.U/c1-29(2,3)40-28(39)35-19-12-10-18(11-13-19)26(38)33-20-7-6-8-21(15-20)34-27-31-17-23(30)25(36-27)22-16-32-37-14-5-4-9-24(22)37;18-14-10-20-17(22-12-5-3-4-11(19)8-12)23-16(14)13-9-21-24-7-2-1-6-15(13)24;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;;;/h4-5,9-14,16-17,20-21H,6-8,15H2,1-3H3,(H,33,38)(H,35,39)(H,31,34,36);1-2,6-7,9-12H,3-5,8,19H2,(H,20,22,23);4-7H,1-3H3,(H,13,16)(H,14,15);2*1H;/t20-,21+;11-,12+;;;;/m00..../s1/i;;;1T;;
InChIKeyOPUYSRHIIQJVQU-RPWDMLRBSA-N
MW1430.48 g/mol
LogP11.58
Rot. Bonds11

About CID 157145235

CID 157145235 (PubChem CID 157145235) has the molecular formula C58H68BCl3N14O7U and a molecular weight of 1430.48 g/mol.

Molecular Properties

Compound NameCID 157145235
PubChem CID157145235
Molecular FormulaC58H68BCl3N14O7U
Molecular Weight1430.48 g/mol
Exact Mass1428.51
IUPAC Name—
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)C1.[3H][B].[U]
InChIInChI=1S/C29H32ClN7O3.C17H19ClN6.C12H15NO4.BH.ClH.U/c1-29(2,3)40-28(39)35-19-12-10-18(11-13-19)26(38)33-20-7-6-8-21(15-20)34-27-31-17-23(30)25(36-27)22-16-32-37-14-5-4-9-24(22)37;18-14-10-20-17(22-12-5-3-4-11(19)8-12)23-16(14)13-9-21-24-7-2-1-6-15(13)24;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;;;/h4-5,9-14,16-17,20-21H,6-8,15H2,1-3H3,(H,33,38)(H,35,39)(H,31,34,36);1-2,6-7,9-12H,3-5,8,19H2,(H,20,22,23);4-7H,1-3H3,(H,13,16)(H,14,15);2*1H;/t20-,21+;11-,12+;;;;/m00..../s1/i;;;1T;;
InChIKeyOPUYSRHIIQJVQU-RPWDMLRBSA-N
XLogP11.58
TPSA279.30 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001430.48
LogP ≤ 511.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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 157145235?
The IUPAC name of CID 157145235 (CID 157145235) is not available.
What is the SMILES notation for CID 157145235?
The canonical SMILES for CID 157145235 is CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)C1.[3H][B].[U].
What is the InChIKey of CID 157145235?
The InChIKey is OPUYSRHIIQJVQU-RPWDMLRBSA-N. The full InChI is InChI=1S/C29H32ClN7O3.C17H19ClN6.C12H15NO4.BH.ClH.U/c1-29(2,3)40-28(39)35-19-12-10-18(11-13-19)26(38)33-20-7-6-8-21(15-20)34-27-31-17-23(30)25(36-27)22-16-32-37-14-5-4-9-24(22)37;18-14-10-20-17(22-12-5-3-4-11(19)8-12)23-16(14)13-9-21-24-7-2-1-6-15(13)24;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;;;/h4-5,9-14,16-17,20-21H,6-8,15H2,1-3H3,(H,33,38)(H,35,39)(H,31,34,36);1-2,6-7,9-12H,3-5,8,19H2,(H,20,22,23);4-7H,1-3H3,(H,13,16)(H,14,15);2*1H;/t20-,21+;11-,12+;;;;/m00..../s1/i;;;1T;;.
What are the key properties of CID 157145235?
CID 157145235 has a molecular weight of 1430.48 g/mol, XLogP of 11.58, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157145235 is sourced from PubChem (CID 157145235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).