CID 165034721

C103H119Cl9F4N16O13 — CID 165034721

IUPAC—
SMILESCC(C)(C)OC(=O)CN.CC1(C)CCC(=O)CC1.CC1(C)CCC2(CC1)NC(C(=O)OC(C)(C)C)C(c1ccnc(Cl)c1F)C(=O)Nc1cc(Cl)ncc12.CC1(C)CCC2(CC1)N[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ncc21.CC1(C)CCC2(CC1)N[C@@H](C(=O)OC(C)(C)C)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ncc21.Cl.O=C1Nc2cc(Cl)ncc2C1=Cc1ccnc(Cl)c1F
InChIInChI=1S/C27H31Cl2FN4O3.C26H31Cl2FN4O3.C23H23Cl2FN4O3.C13H6Cl2FN3O.C8H14O.C6H13NO2.ClH/c1-24(2,3)37-22(35)20-18(14-6-11-31-21(29)19(14)30)27(26(34-20)9-7-25(4,5)8-10-26)15-13-32-17(28)12-16(15)33-23(27)36;1-24(2,3)36-23(35)20-18(14-6-11-30-21(28)19(14)29)22(34)32-16-12-17(27)31-13-15(16)26(33-20)9-7-25(4,5)8-10-26;1-21(2)4-6-22(7-5-21)23(12-10-28-14(24)9-13(12)29-20(23)33)15(17(30-22)19(31)32)11-3-8-27-18(25)16(11)26;14-10-4-9-8(5-18-10)7(13(20)19-9)3-6-1-2-17-12(15)11(6)16;1-8(2)5-3-7(9)4-6-8;1-6(2,3)9-5(8)4-7;/h6,11-13,18,20,34H,7-10H2,1-5H3,(H,33,36);6,11-13,18,20,33H,7-10H2,1-5H3,(H,32,34);3,8-10,15,17,30H,4-7H2,1-2H3,(H,29,33)(H,31,32);1-5H,(H,19,20);3-6H2,1-2H3;4,7H2,1-3H3;1H/t18-,20+,27+;;15-,17+,23+;;;;/m0.0..../s1
InChIKeyMORSGEYAQNOCCH-SMXFXRAISA-N
MW2184.25 g/mol
LogP21.87
Rot. Bonds8

About CID 165034721

CID 165034721 (PubChem CID 165034721) has the molecular formula C103H119Cl9F4N16O13 and a molecular weight of 2184.25 g/mol.

Molecular Properties

Compound NameCID 165034721
PubChem CID165034721
Molecular FormulaC103H119Cl9F4N16O13
Molecular Weight2184.25 g/mol
Exact Mass2178.63
IUPAC Name—
SMILESCC(C)(C)OC(=O)CN.CC1(C)CCC(=O)CC1.CC1(C)CCC2(CC1)NC(C(=O)OC(C)(C)C)C(c1ccnc(Cl)c1F)C(=O)Nc1cc(Cl)ncc12.CC1(C)CCC2(CC1)N[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ncc21.CC1(C)CCC2(CC1)N[C@@H](C(=O)OC(C)(C)C)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ncc21.Cl.O=C1Nc2cc(Cl)ncc2C1=Cc1ccnc(Cl)c1F
InChIInChI=1S/C27H31Cl2FN4O3.C26H31Cl2FN4O3.C23H23Cl2FN4O3.C13H6Cl2FN3O.C8H14O.C6H13NO2.ClH/c1-24(2,3)37-22(35)20-18(14-6-11-31-21(29)19(14)30)27(26(34-20)9-7-25(4,5)8-10-26)15-13-32-17(28)12-16(15)33-23(27)36;1-24(2,3)36-23(35)20-18(14-6-11-30-21(28)19(14)29)22(34)32-16-12-17(27)31-13-15(16)26(33-20)9-7-25(4,5)8-10-26;1-21(2)4-6-22(7-5-21)23(12-10-28-14(24)9-13(12)29-20(23)33)15(17(30-22)19(31)32)11-3-8-27-18(25)16(11)26;14-10-4-9-8(5-18-10)7(13(20)19-9)3-6-1-2-17-12(15)11(6)16;1-8(2)5-3-7(9)4-6-8;1-6(2,3)9-5(8)4-7;/h6,11-13,18,20,34H,7-10H2,1-5H3,(H,33,36);6,11-13,18,20,33H,7-10H2,1-5H3,(H,32,34);3,8-10,15,17,30H,4-7H2,1-2H3,(H,29,33)(H,31,32);1-5H,(H,19,20);3-6H2,1-2H3;4,7H2,1-3H3;1H/t18-,20+,27+;;15-,17+,23+;;;;/m0.0..../s1
InChIKeyMORSGEYAQNOCCH-SMXFXRAISA-N
XLogP21.87
TPSA414.90 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002184.25
LogP ≤ 521.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165034721?
The IUPAC name of CID 165034721 (CID 165034721) is not available.
What is the SMILES notation for CID 165034721?
The canonical SMILES for CID 165034721 is CC(C)(C)OC(=O)CN.CC1(C)CCC(=O)CC1.CC1(C)CCC2(CC1)NC(C(=O)OC(C)(C)C)C(c1ccnc(Cl)c1F)C(=O)Nc1cc(Cl)ncc12.CC1(C)CCC2(CC1)N[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ncc21.CC1(C)CCC2(CC1)N[C@@H](C(=O)OC(C)(C)C)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ncc21.Cl.O=C1Nc2cc(Cl)ncc2C1=Cc1ccnc(Cl)c1F.
What is the InChIKey of CID 165034721?
The InChIKey is MORSGEYAQNOCCH-SMXFXRAISA-N. The full InChI is InChI=1S/C27H31Cl2FN4O3.C26H31Cl2FN4O3.C23H23Cl2FN4O3.C13H6Cl2FN3O.C8H14O.C6H13NO2.ClH/c1-24(2,3)37-22(35)20-18(14-6-11-31-21(29)19(14)30)27(26(34-20)9-7-25(4,5)8-10-26)15-13-32-17(28)12-16(15)33-23(27)36;1-24(2,3)36-23(35)20-18(14-6-11-30-21(28)19(14)29)22(34)32-16-12-17(27)31-13-15(16)26(33-20)9-7-25(4,5)8-10-26;1-21(2)4-6-22(7-5-21)23(12-10-28-14(24)9-13(12)29-20(23)33)15(17(30-22)19(31)32)11-3-8-27-18(25)16(11)26;14-10-4-9-8(5-18-10)7(13(20)19-9)3-6-1-2-17-12(15)11(6)16;1-8(2)5-3-7(9)4-6-8;1-6(2,3)9-5(8)4-7;/h6,11-13,18,20,34H,7-10H2,1-5H3,(H,33,36);6,11-13,18,20,33H,7-10H2,1-5H3,(H,32,34);3,8-10,15,17,30H,4-7H2,1-2H3,(H,29,33)(H,31,32);1-5H,(H,19,20);3-6H2,1-2H3;4,7H2,1-3H3;1H/t18-,20+,27+;;15-,17+,23+;;;;/m0.0..../s1.
What are the key properties of CID 165034721?
CID 165034721 has a molecular weight of 2184.25 g/mol, XLogP of 21.87, 8 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165034721 is sourced from PubChem (CID 165034721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).