CID 158690275

C52H64BCl2N8O8 — CID 158690275

IUPAC—
SMILESC.COC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1.Cc1cc(C(=O)O)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1.[B]
InChIInChI=1S/C26H31ClN4O4.C25H29ClN4O4.CH4.B/c1-16-12-18(4-5-21(16)27)15-30-10-8-20(9-11-30)31-22(6-7-24(31)32)25(33)29-23-14-19(26(34)35-3)13-17(2)28-23;1-15-11-17(3-4-20(15)26)14-29-9-7-19(8-10-29)30-21(5-6-23(30)31)24(32)28-22-13-18(25(33)34)12-16(2)27-22;;/h4-5,12-14,20,22H,6-11,15H2,1-3H3,(H,28,29,33);3-4,11-13,19,21H,5-10,14H2,1-2H3,(H,33,34)(H,27,28,32);1H4;/t22-;21-;;/m11../s1
InChIKeyRCDFKRMDVLAPCW-ISKCAHCWSA-N
MW1010.85 g/mol
LogP7.63
Rot. Bonds12

About CID 158690275

CID 158690275 (PubChem CID 158690275) has the molecular formula C52H64BCl2N8O8 and a molecular weight of 1010.85 g/mol.

Molecular Properties

Compound NameCID 158690275
PubChem CID158690275
Molecular FormulaC52H64BCl2N8O8
Molecular Weight1010.85 g/mol
Exact Mass1009.43
IUPAC Name—
SMILESC.COC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1.Cc1cc(C(=O)O)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1.[B]
InChIInChI=1S/C26H31ClN4O4.C25H29ClN4O4.CH4.B/c1-16-12-18(4-5-21(16)27)15-30-10-8-20(9-11-30)31-22(6-7-24(31)32)25(33)29-23-14-19(26(34)35-3)13-17(2)28-23;1-15-11-17(3-4-20(15)26)14-29-9-7-19(8-10-29)30-21(5-6-23(30)31)24(32)28-22-13-18(25(33)34)12-16(2)27-22;;/h4-5,12-14,20,22H,6-11,15H2,1-3H3,(H,28,29,33);3-4,11-13,19,21H,5-10,14H2,1-2H3,(H,33,34)(H,27,28,32);1H4;/t22-;21-;;/m11../s1
InChIKeyRCDFKRMDVLAPCW-ISKCAHCWSA-N
XLogP7.63
TPSA194.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.85
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 158690275?
The IUPAC name of CID 158690275 (CID 158690275) is not available.
What is the SMILES notation for CID 158690275?
The canonical SMILES for CID 158690275 is C.COC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1.Cc1cc(C(=O)O)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1.[B].
What is the InChIKey of CID 158690275?
The InChIKey is RCDFKRMDVLAPCW-ISKCAHCWSA-N. The full InChI is InChI=1S/C26H31ClN4O4.C25H29ClN4O4.CH4.B/c1-16-12-18(4-5-21(16)27)15-30-10-8-20(9-11-30)31-22(6-7-24(31)32)25(33)29-23-14-19(26(34)35-3)13-17(2)28-23;1-15-11-17(3-4-20(15)26)14-29-9-7-19(8-10-29)30-21(5-6-23(30)31)24(32)28-22-13-18(25(33)34)12-16(2)27-22;;/h4-5,12-14,20,22H,6-11,15H2,1-3H3,(H,28,29,33);3-4,11-13,19,21H,5-10,14H2,1-2H3,(H,33,34)(H,27,28,32);1H4;/t22-;21-;;/m11../s1.
What are the key properties of CID 158690275?
CID 158690275 has a molecular weight of 1010.85 g/mol, XLogP of 7.63, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158690275 is sourced from PubChem (CID 158690275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).