CID 162172811

C97H113Cl6F3N10O16 — CID 162172811

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)C[C@@H]1CCC(C)(C(=O)O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)N[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.COC(=O)C1(C)CC[C@@H](CC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1.COC(=O)C1(C)CC[C@@H](N)CO1
InChIInChI=1S/C33H38Cl2FN3O5.C32H36Cl2FN3O5.C24H24Cl2FN3O3.C8H15NO3/c1-30(2)10-12-32(13-11-30)33(21-6-5-19(34)16-22(21)38-28(33)41)24(20-8-14-37-27(35)25(20)36)26(39-32)23(40)15-18-7-9-31(3,44-17-18)29(42)43-4;1-29(2)9-11-31(12-10-29)32(20-5-4-18(33)15-21(20)37-27(32)40)23(19-7-13-36-26(34)24(19)35)25(38-31)22(39)14-17-6-8-30(3,28(41)42)43-16-17;1-22(2)6-8-23(9-7-22)24(14-4-3-12(25)11-15(14)29-21(24)33)16(18(30-23)20(31)32)13-5-10-28-19(26)17(13)27;1-8(7(10)11-2)4-3-6(9)5-12-8/h5-6,8,14,16,18,24,26,39H,7,9-13,15,17H2,1-4H3,(H,38,41);4-5,7,13,15,17,23,25,38H,6,8-12,14,16H2,1-3H3,(H,37,40)(H,41,42);3-5,10-11,16,18,30H,6-9H2,1-2H3,(H,29,33)(H,31,32);6H,3-5,9H2,1-2H3/t18-,24-,26-,31?,33+;17-,23-,25-,30?,32+;16-,18+,24?;6-,8?/m0001/s1
InChIKeyZNZXHEQGTLJALS-VNWUSUHPSA-N
MW1944.74 g/mol
LogP17.12
Rot. Bonds13

About CID 162172811

CID 162172811 (PubChem CID 162172811) has the molecular formula C97H113Cl6F3N10O16 and a molecular weight of 1944.74 g/mol.

Molecular Properties

Compound NameCID 162172811
PubChem CID162172811
Molecular FormulaC97H113Cl6F3N10O16
Molecular Weight1944.74 g/mol
Exact Mass1940.64
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)C[C@@H]1CCC(C)(C(=O)O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)N[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.COC(=O)C1(C)CC[C@@H](CC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1.COC(=O)C1(C)CC[C@@H](N)CO1
InChIInChI=1S/C33H38Cl2FN3O5.C32H36Cl2FN3O5.C24H24Cl2FN3O3.C8H15NO3/c1-30(2)10-12-32(13-11-30)33(21-6-5-19(34)16-22(21)38-28(33)41)24(20-8-14-37-27(35)25(20)36)26(39-32)23(40)15-18-7-9-31(3,44-17-18)29(42)43-4;1-29(2)9-11-31(12-10-29)32(20-5-4-18(33)15-21(20)37-27(32)40)23(19-7-13-36-26(34)24(19)35)25(38-31)22(39)14-17-6-8-30(3,28(41)42)43-16-17;1-22(2)6-8-23(9-7-22)24(14-4-3-12(25)11-15(14)29-21(24)33)16(18(30-23)20(31)32)13-5-10-28-19(26)17(13)27;1-8(7(10)11-2)4-3-6(9)5-12-8/h5-6,8,14,16,18,24,26,39H,7,9-13,15,17H2,1-4H3,(H,38,41);4-5,7,13,15,17,23,25,38H,6,8-12,14,16H2,1-3H3,(H,37,40)(H,41,42);3-5,10-11,16,18,30H,6-9H2,1-2H3,(H,29,33)(H,31,32);6H,3-5,9H2,1-2H3/t18-,24-,26-,31?,33+;17-,23-,25-,30?,32+;16-,18+,24?;6-,8?/m0001/s1
InChIKeyZNZXHEQGTLJALS-VNWUSUHPSA-N
XLogP17.12
TPSA377.11 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001944.74
LogP ≤ 517.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162172811?
The IUPAC name of CID 162172811 (CID 162172811) is not available.
What is the SMILES notation for CID 162172811?
The canonical SMILES for CID 162172811 is CC1(C)CCC2(CC1)N[C@@H](C(=O)C[C@@H]1CCC(C)(C(=O)O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)N[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.COC(=O)C1(C)CC[C@@H](CC(=O)[C@@H]2NC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1.COC(=O)C1(C)CC[C@@H](N)CO1.
What is the InChIKey of CID 162172811?
The InChIKey is ZNZXHEQGTLJALS-VNWUSUHPSA-N. The full InChI is InChI=1S/C33H38Cl2FN3O5.C32H36Cl2FN3O5.C24H24Cl2FN3O3.C8H15NO3/c1-30(2)10-12-32(13-11-30)33(21-6-5-19(34)16-22(21)38-28(33)41)24(20-8-14-37-27(35)25(20)36)26(39-32)23(40)15-18-7-9-31(3,44-17-18)29(42)43-4;1-29(2)9-11-31(12-10-29)32(20-5-4-18(33)15-21(20)37-27(32)40)23(19-7-13-36-26(34)24(19)35)25(38-31)22(39)14-17-6-8-30(3,28(41)42)43-16-17;1-22(2)6-8-23(9-7-22)24(14-4-3-12(25)11-15(14)29-21(24)33)16(18(30-23)20(31)32)13-5-10-28-19(26)17(13)27;1-8(7(10)11-2)4-3-6(9)5-12-8/h5-6,8,14,16,18,24,26,39H,7,9-13,15,17H2,1-4H3,(H,38,41);4-5,7,13,15,17,23,25,38H,6,8-12,14,16H2,1-3H3,(H,37,40)(H,41,42);3-5,10-11,16,18,30H,6-9H2,1-2H3,(H,29,33)(H,31,32);6H,3-5,9H2,1-2H3/t18-,24-,26-,31?,33+;17-,23-,25-,30?,32+;16-,18+,24?;6-,8?/m0001/s1.
What are the key properties of CID 162172811?
CID 162172811 has a molecular weight of 1944.74 g/mol, XLogP of 17.12, 13 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162172811 is sourced from PubChem (CID 162172811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).