CID 159434617

C135H190BClN15O31 — CID 159434617

About CID 159434617

CID 159434617 (PubChem CID 159434617) has the molecular formula C135H190BClN15O31 and a molecular weight of 2565.34 g/mol.

Molecular Properties

• Compound Name: CID 159434617
• PubChem CID: 159434617
• Molecular Formula: C135H190BClN15O31
• Molecular Weight: 2565.34 g/mol
• Exact Mass: 2563.35
• IUPAC Name: —
• SMILES: CCCC(N)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCCO2)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.Cl.O=C1Cc2cccc(c2)OCCCCO[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C2CCCCC2)N1.[B]
• InChI: InChI=1S/C45H63N5O10.C45H61N5O10.C25H34N2O6.C20H31N3O5.B.ClH/c2*1-5-15-34(40(53)42(55)46-27-37(52)49-39(31-19-10-7-11-20-31)44(57)60-45(2,3)4)47-41(54)35-26-33-28-50(35)43(56)38(30-17-8-6-9-18-30)48-36(51)25-29-16-14-21-32(24-29)58-22-12-13-23-59-33;28-22-14-17-7-6-10-19(13-17)32-11-4-5-12-33-20-15-21(25(30)31)27(16-20)24(29)23(26-22)18-8-2-1-3-9-18;1-5-9-14(21)17(25)18(26)22-12-15(24)23-16(13-10-7-6-8-11-13)19(27)28-20(2,3)4;;/h7,10-11,14,16,19-21,24,30,33-35,38-40,53H,5-6,8-9,12-13,15,17-18,22-23,25-28H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52);7,10-11,14,16,19-21,24,30,33-35,38-39H,5-6,8-9,12-13,15,17-18,22-23,25-28H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52);6-7,10,13,18,20-21,23H,1-5,8-9,11-12,14-16H2,(H,26,28)(H,30,31);6-8,10-11,14,16-17,25H,5,9,12,21H2,1-4H3,(H,22,26)(H,23,24);;1H/t33-,34?,35+,38+,39+,40?;33-,34?,35+,38+,39+;20-,21+,23+;14?,16-,17?;;/m1110../s1
• InChIKey: VZUMUCXESMPRGV-QILVVOSOSA-N
• XLogP: 10.40
• TPSA: 636.16 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2565.34
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159434617?

The IUPAC name of CID 159434617 (CID 159434617) is not available.

What is the SMILES notation for CID 159434617?

The canonical SMILES for CID 159434617 is CCCC(N)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCCO2)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.Cl.O=C1Cc2cccc(c2)OCCCCO[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C2CCCCC2)N1.[B].

What is the InChIKey of CID 159434617?

The InChIKey is VZUMUCXESMPRGV-QILVVOSOSA-N. The full InChI is InChI=1S/C45H63N5O10.C45H61N5O10.C25H34N2O6.C20H31N3O5.B.ClH/c2*1-5-15-34(40(53)42(55)46-27-37(52)49-39(31-19-10-7-11-20-31)44(57)60-45(2,3)4)47-41(54)35-26-33-28-50(35)43(56)38(30-17-8-6-9-18-30)48-36(51)25-29-16-14-21-32(24-29)58-22-12-13-23-59-33;28-22-14-17-7-6-10-19(13-17)32-11-4-5-12-33-20-15-21(25(30)31)27(16-20)24(29)23(26-22)18-8-2-1-3-9-18;1-5-9-14(21)17(25)18(26)22-12-15(24)23-16(13-10-7-6-8-11-13)19(27)28-20(2,3)4;;/h7,10-11,14,16,19-21,24,30,33-35,38-40,53H,5-6,8-9,12-13,15,17-18,22-23,25-28H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52);7,10-11,14,16,19-21,24,30,33-35,38-39H,5-6,8-9,12-13,15,17-18,22-23,25-28H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52);6-7,10,13,18,20-21,23H,1-5,8-9,11-12,14-16H2,(H,26,28)(H,30,31);6-8,10-11,14,16-17,25H,5,9,12,21H2,1-4H3,(H,22,26)(H,23,24);;1H/t33-,34?,35+,38+,39+,40?;33-,34?,35+,38+,39+;20-,21+,23+;14?,16-,17?;;/m1110../s1.

What are the key properties of CID 159434617?

CID 159434617 has a molecular weight of 2565.34 g/mol, XLogP of 10.40, 35 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159434617 is sourced from PubChem (CID 159434617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).