CID 165101889

C129H183BF4N8O36P — CID 165101889

About CID 165101889

CID 165101889 (PubChem CID 165101889) has the molecular formula C129H183BF4N8O36P and a molecular weight of 2539.68 g/mol.

Molecular Properties

• Compound Name: CID 165101889
• PubChem CID: 165101889
• Molecular Formula: C129H183BF4N8O36P
• Molecular Weight: 2539.68 g/mol
• Exact Mass: 2538.25
• IUPAC Name: —
• SMILES: CNC1(C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc2ccc(C3CCOCC3)cc2)C(=O)OCc2ccccc2)CC1.C[B]P=O.C[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](CC1CCOCC1)C(=O)N(C)C1(C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](CC2=CCOCC2)C(=O)OCc2ccccc2)CC1.C[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)O
• InChI: InChI=1S/C58H84F2N4O17.C36H47FN2O8.C34H49FN2O10.CH3BOP/c1-36(45(65)62(11)42(34-56(8,9)60)49(69)80-44(32-39-21-29-75-30-22-39)50(70)76-35-40-17-15-14-16-18-40)77-51(71)57(23-24-57)63(12)47(67)43(31-38-19-27-74-28-20-38)79-48(68)41(33-55(6,7)59)61(10)46(66)37(2)78-52(72)58(25-26-58)64(13)53(73)81-54(3,4)5;1-24(46-34(43)36(38-4)17-18-36)31(40)39(5)29(22-35(2,3)37)32(41)47-30(33(42)45-23-26-9-7-6-8-10-26)21-25-11-13-27(14-12-25)28-15-19-44-20-16-28;1-21(45-30(42)34(15-16-34)37(8)31(43)47-32(2,3)4)27(38)36(7)25(20-33(5,6)35)29(41)46-26(28(39)40)19-22-9-11-23(12-10-22)24-13-17-44-18-14-24;1-2-4-3/h14-18,21,36-38,41-44H,19-20,22-35H2,1-13H3;6-14,24,28-30,38H,15-23H2,1-5H3;9-12,21,24-26H,13-20H2,1-8H3,(H,39,40);1H3/t36-,37-,41+,42+,43-,44-;24-,29+,30-;21-,25+,26-;/m111./s1
• InChIKey: ZIOGHWHTAIJRNM-LSUKNQGJSA-N
• XLogP: 16.08
• TPSA: 526.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 55
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2539.68
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165101889?

The IUPAC name of CID 165101889 (CID 165101889) is not available.

What is the SMILES notation for CID 165101889?

The canonical SMILES for CID 165101889 is CNC1(C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc2ccc(C3CCOCC3)cc2)C(=O)OCc2ccccc2)CC1.C[B]P=O.C[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](CC1CCOCC1)C(=O)N(C)C1(C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](CC2=CCOCC2)C(=O)OCc2ccccc2)CC1.C[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)O.

What is the InChIKey of CID 165101889?

The InChIKey is ZIOGHWHTAIJRNM-LSUKNQGJSA-N. The full InChI is InChI=1S/C58H84F2N4O17.C36H47FN2O8.C34H49FN2O10.CH3BOP/c1-36(45(65)62(11)42(34-56(8,9)60)49(69)80-44(32-39-21-29-75-30-22-39)50(70)76-35-40-17-15-14-16-18-40)77-51(71)57(23-24-57)63(12)47(67)43(31-38-19-27-74-28-20-38)79-48(68)41(33-55(6,7)59)61(10)46(66)37(2)78-52(72)58(25-26-58)64(13)53(73)81-54(3,4)5;1-24(46-34(43)36(38-4)17-18-36)31(40)39(5)29(22-35(2,3)37)32(41)47-30(33(42)45-23-26-9-7-6-8-10-26)21-25-11-13-27(14-12-25)28-15-19-44-20-16-28;1-21(45-30(42)34(15-16-34)37(8)31(43)47-32(2,3)4)27(38)36(7)25(20-33(5,6)35)29(41)46-26(28(39)40)19-22-9-11-23(12-10-22)24-13-17-44-18-14-24;1-2-4-3/h14-18,21,36-38,41-44H,19-20,22-35H2,1-13H3;6-14,24,28-30,38H,15-23H2,1-5H3;9-12,21,24-26H,13-20H2,1-8H3,(H,39,40);1H3/t36-,37-,41+,42+,43-,44-;24-,29+,30-;21-,25+,26-;/m111./s1.

What are the key properties of CID 165101889?

CID 165101889 has a molecular weight of 2539.68 g/mol, XLogP of 16.08, 55 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165101889 is sourced from PubChem (CID 165101889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).