CID 165096445

C132H134F7N19O24 — CID 165096445

IUPAC—

SMILESCNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)N2[C@@H](C)CC[C@H]2c2ccc(F)cc2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](c3ccc(F)c(F)c3)CC[C@@H]2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](c3ccc(F)cc3F)CC[C@@H]2C)C1=O.C[C@H]1CC[C@@H](c2ccc(F)cc2)N1C(=O)CN1C(=O)O[C@@]2(CCc3cc(N)ccc32)C1=O.C[C@H]1CC[C@@H](c2ccc(F)cc2)N1C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)NC4CC4)ccc32)C1=O

InChIInChI=1S/2C28H29FN4O5.2C26H26F2N4O5.C24H24FN3O4/c1-16-3-10-22(17-4-6-18(29)7-5-17)33(16)23(34)14-32-24(35)28(38-26(32)37)15-27(11-12-27)21-13-19(8-9-20(21)28)31-25(36)30-2;1-16-2-11-23(17-3-5-19(29)6-4-17)33(16)24(34)15-32-25(35)28(38-27(32)37)13-12-18-14-21(9-10-22(18)28)31-26(36)30-20-7-8-20;1-14-3-8-21(16-4-7-19(27)20(28)12-16)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-6-18(15)26)30-24(35)29-2;1-14-3-8-21(18-6-4-16(27)12-20(18)28)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-7-19(15)26)30-24(35)29-2;1-14-2-9-20(15-3-5-17(25)6-4-15)28(14)21(29)13-27-22(30)24(32-23(27)31)11-10-16-12-18(26)7-8-19(16)24/h4-9,13,16,22H,3,10-12,14-15H2,1-2H3,(H2,30,31,36);3-6,9-10,14,16,20,23H,2,7-8,11-13,15H2,1H3,(H2,30,31,36);2*4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,29,30,35);3-8,12,14,20H,2,9-11,13,26H2,1H3/t16-,22-,28?;16-,23-,28+;2*14-,21+,26+;14-,20-,24+/m00000/s1

InChIKeyXPCGYQXBMZEGIN-CIVBXJPOSA-N

MW2503.62 g/mol

LogP18.38

Rot. Bonds20

About CID 165096445

CID 165096445 (PubChem CID 165096445) has the molecular formula C132H134F7N19O24 and a molecular weight of 2503.62 g/mol.

Molecular Properties

Compound Name	CID 165096445
PubChem CID	165096445
Molecular Formula	C132H134F7N19O24
Molecular Weight	2503.62 g/mol
Exact Mass	2501.97
IUPAC Name	—
SMILES	CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)N2[C@@H](C)CC[C@H]2c2ccc(F)cc2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](c3ccc(F)c(F)c3)CC[C@@H]2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](c3ccc(F)cc3F)CC[C@@H]2C)C1=O.C[C@H]1CC[C@@H](c2ccc(F)cc2)N1C(=O)CN1C(=O)O[C@@]2(CCc3cc(N)ccc32)C1=O.C[C@H]1CC[C@@H](c2ccc(F)cc2)N1C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)NC4CC4)ccc32)C1=O
InChI	InChI=1S/2C28H29FN4O5.2C26H26F2N4O5.C24H24FN3O4/c1-16-3-10-22(17-4-6-18(29)7-5-17)33(16)23(34)14-32-24(35)28(38-26(32)37)15-27(11-12-27)21-13-19(8-9-20(21)28)31-25(36)30-2;1-16-2-11-23(17-3-5-19(29)6-4-17)33(16)24(34)15-32-25(35)28(38-27(32)37)13-12-18-14-21(9-10-22(18)28)31-26(36)30-20-7-8-20;1-14-3-8-21(16-4-7-19(27)20(28)12-16)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-6-18(15)26)30-24(35)29-2;1-14-3-8-21(18-6-4-16(27)12-20(18)28)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-7-19(15)26)30-24(35)29-2;1-14-2-9-20(15-3-5-17(25)6-4-15)28(14)21(29)13-27-22(30)24(32-23(27)31)11-10-16-12-18(26)7-8-19(16)24/h4-9,13,16,22H,3,10-12,14-15H2,1-2H3,(H2,30,31,36);3-6,9-10,14,16,20,23H,2,7-8,11-13,15H2,1H3,(H2,30,31,36);24-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,29,30,35);3-8,12,14,20H,2,9-11,13,26H2,1H3/t16-,22-,28?;16-,23-,28+;214-,21+,26+;14-,20-,24+/m00000/s1
InChIKey	XPCGYQXBMZEGIN-CIVBXJPOSA-N
XLogP	18.38
TPSA	525.14 Å²
H-Bond Donors	9
H-Bond Acceptors	25
Rotatable Bonds	20
Heavy Atoms	182
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2503.62
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 165096445?

The IUPAC name of CID 165096445 (CID 165096445) is not available.

What is the SMILES notation for CID 165096445?

The canonical SMILES for CID 165096445 is CNC(=O)Nc1ccc2c(c1)C1(CC1)CC21OC(=O)N(CC(=O)N2[C@@H](C)CC[C@H]2c2ccc(F)cc2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](c3ccc(F)c(F)c3)CC[C@@H]2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](c3ccc(F)cc3F)CC[C@@H]2C)C1=O.C[C@H]1CC[C@@H](c2ccc(F)cc2)N1C(=O)CN1C(=O)O[C@@]2(CCc3cc(N)ccc32)C1=O.C[C@H]1CC[C@@H](c2ccc(F)cc2)N1C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)NC4CC4)ccc32)C1=O.

What is the InChIKey of CID 165096445?

The InChIKey is XPCGYQXBMZEGIN-CIVBXJPOSA-N. The full InChI is InChI=1S/2C28H29FN4O5.2C26H26F2N4O5.C24H24FN3O4/c1-16-3-10-22(17-4-6-18(29)7-5-17)33(16)23(34)14-32-24(35)28(38-26(32)37)15-27(11-12-27)21-13-19(8-9-20(21)28)31-25(36)30-2;1-16-2-11-23(17-3-5-19(29)6-4-17)33(16)24(34)15-32-25(35)28(38-27(32)37)13-12-18-14-21(9-10-22(18)28)31-26(36)30-20-7-8-20;1-14-3-8-21(16-4-7-19(27)20(28)12-16)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-6-18(15)26)30-24(35)29-2;1-14-3-8-21(18-6-4-16(27)12-20(18)28)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-7-19(15)26)30-24(35)29-2;1-14-2-9-20(15-3-5-17(25)6-4-15)28(14)21(29)13-27-22(30)24(32-23(27)31)11-10-16-12-18(26)7-8-19(16)24/h4-9,13,16,22H,3,10-12,14-15H2,1-2H3,(H2,30,31,36);3-6,9-10,14,16,20,23H,2,7-8,11-13,15H2,1H3,(H2,30,31,36);2*4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,29,30,35);3-8,12,14,20H,2,9-11,13,26H2,1H3/t16-,22-,28?;16-,23-,28+;2*14-,21+,26+;14-,20-,24+/m00000/s1.

What are the key properties of CID 165096445?

CID 165096445 has a molecular weight of 2503.62 g/mol, XLogP of 18.38, 20 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165096445 is sourced from PubChem (CID 165096445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).