CID 162252142

C89H119BN9O19 — CID 162252142

IUPAC—
SMILESCCCC(C)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCc1ccc(OC)cc1)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.COc1ccc(CCC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C2CCCCC2)cc1.[B]
InChIInChI=1S/C41H53N5O9.C27H34N2O5.C21H32N2O5.B/c1-6-13-31(37(50)39(52)43-26-35(49)46-36(29-16-11-8-12-17-29)40(53)55-41(2,3)4)45-38(51)32(24-28-14-9-7-10-15-28)44-34(48)25-42-33(47)23-20-27-18-21-30(54-5)22-19-27;1-34-22-15-12-19(13-16-22)14-17-24(30)29-25(21-10-6-3-7-11-21)26(31)28-23(27(32)33)18-20-8-4-2-5-9-20;1-6-10-14(2)18(25)19(26)22-13-16(24)23-17(15-11-8-7-9-12-15)20(27)28-21(3,4)5;/h7-12,14-19,21-22,31-32,36-37,50H,6,13,20,23-26H2,1-5H3,(H,42,47)(H,43,52)(H,44,48)(H,45,51)(H,46,49);2,4-5,8-9,12-13,15-16,21,23,25H,3,6-7,10-11,14,17-18H2,1H3,(H,28,31)(H,29,30)(H,32,33);7-9,11-12,14,17-18,25H,6,10,13H2,1-5H3,(H,22,26)(H,23,24);/t31?,32-,36-,37?;23-,25-;14?,17-,18?;/m000./s1
InChIKeyDUEGJMYLJRQJSL-HFFUAUGLSA-N
MW1629.79 g/mol
LogP7.66
Rot. Bonds40

About CID 162252142

CID 162252142 (PubChem CID 162252142) has the molecular formula C89H119BN9O19 and a molecular weight of 1629.79 g/mol.

Molecular Properties

Compound NameCID 162252142
PubChem CID162252142
Molecular FormulaC89H119BN9O19
Molecular Weight1629.79 g/mol
Exact Mass1628.87
IUPAC Name—
SMILESCCCC(C)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCc1ccc(OC)cc1)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.COc1ccc(CCC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C2CCCCC2)cc1.[B]
InChIInChI=1S/C41H53N5O9.C27H34N2O5.C21H32N2O5.B/c1-6-13-31(37(50)39(52)43-26-35(49)46-36(29-16-11-8-12-17-29)40(53)55-41(2,3)4)45-38(51)32(24-28-14-9-7-10-15-28)44-34(48)25-42-33(47)23-20-27-18-21-30(54-5)22-19-27;1-34-22-15-12-19(13-16-22)14-17-24(30)29-25(21-10-6-3-7-11-21)26(31)28-23(27(32)33)18-20-8-4-2-5-9-20;1-6-10-14(2)18(25)19(26)22-13-16(24)23-17(15-11-8-7-9-12-15)20(27)28-21(3,4)5;/h7-12,14-19,21-22,31-32,36-37,50H,6,13,20,23-26H2,1-5H3,(H,42,47)(H,43,52)(H,44,48)(H,45,51)(H,46,49);2,4-5,8-9,12-13,15-16,21,23,25H,3,6-7,10-11,14,17-18H2,1H3,(H,28,31)(H,29,30)(H,32,33);7-9,11-12,14,17-18,25H,6,10,13H2,1-5H3,(H,22,26)(H,23,24);/t31?,32-,36-,37?;23-,25-;14?,17-,18?;/m000./s1
InChIKeyDUEGJMYLJRQJSL-HFFUAUGLSA-N
XLogP7.66
TPSA410.72 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001629.79
LogP ≤ 57.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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 162252142?
The IUPAC name of CID 162252142 (CID 162252142) is not available.
What is the SMILES notation for CID 162252142?
The canonical SMILES for CID 162252142 is CCCC(C)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCc1ccc(OC)cc1)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.COc1ccc(CCC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C2CCCCC2)cc1.[B].
What is the InChIKey of CID 162252142?
The InChIKey is DUEGJMYLJRQJSL-HFFUAUGLSA-N. The full InChI is InChI=1S/C41H53N5O9.C27H34N2O5.C21H32N2O5.B/c1-6-13-31(37(50)39(52)43-26-35(49)46-36(29-16-11-8-12-17-29)40(53)55-41(2,3)4)45-38(51)32(24-28-14-9-7-10-15-28)44-34(48)25-42-33(47)23-20-27-18-21-30(54-5)22-19-27;1-34-22-15-12-19(13-16-22)14-17-24(30)29-25(21-10-6-3-7-11-21)26(31)28-23(27(32)33)18-20-8-4-2-5-9-20;1-6-10-14(2)18(25)19(26)22-13-16(24)23-17(15-11-8-7-9-12-15)20(27)28-21(3,4)5;/h7-12,14-19,21-22,31-32,36-37,50H,6,13,20,23-26H2,1-5H3,(H,42,47)(H,43,52)(H,44,48)(H,45,51)(H,46,49);2,4-5,8-9,12-13,15-16,21,23,25H,3,6-7,10-11,14,17-18H2,1H3,(H,28,31)(H,29,30)(H,32,33);7-9,11-12,14,17-18,25H,6,10,13H2,1-5H3,(H,22,26)(H,23,24);/t31?,32-,36-,37?;23-,25-;14?,17-,18?;/m000./s1.
What are the key properties of CID 162252142?
CID 162252142 has a molecular weight of 1629.79 g/mol, XLogP of 7.66, 40 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162252142 is sourced from PubChem (CID 162252142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).