CID 162045640

C185H237B2Cl6F3N20O29 — CID 162045640

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.CC1CCNCC1.CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3C=O)cc2)n1C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](N)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](CO)COC1(C)C.O=C(O)C(F)(F)F.[B][B]
InChIInChI=1S/C47H60Cl2N6O6.C42H50ClN3O7.C27H40ClN3O5.C24H28N2O5.C20H20ClN3O2.C17H25ClN2O2.C6H13N.C2HF3O2.B2/c1-31(11-14-34-15-20-36(49)25-40(34)60-37-21-16-33(17-22-37)38-27-50-41(53(38)9)28-52(7)8)43(57)55-39(29-59-46(55,5)6)42(56)51-47(26-32-12-18-35(48)19-13-32)23-10-24-54(30-47)44(58)61-45(2,3)4;1-27(44-38(49)51-24-34-32-14-9-7-12-30(32)31-13-8-10-15-33(31)34)37(48)46-35(25-52-41(46,5)6)36(47)23-42(22-28-16-18-29(43)19-17-28)20-11-21-45(26-42)39(50)53-40(2,3)4;1-18(29)23(33)31-21(16-35-26(31,5)6)22(32)15-27(14-19-8-10-20(28)11-9-19)12-7-13-30(17-27)24(34)36-25(2,3)4;1-15(22(28)26-16(12-27)13-31-24(26,2)3)25-23(29)30-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21;1-23(2)12-20-22-11-18(24(20)3)14-5-8-17(9-6-14)26-19-10-16(21)7-4-15(19)13-25;1-16(2,3)22-15(21)20-10-4-9-17(19,12-20)11-13-5-7-14(18)8-6-13;1-6-2-4-7-5-3-6;3-2(4,5)1(6)7;1-2/h12-13,15-22,25,27,31,39H,10-11,14,23-24,26,28-30H2,1-9H3,(H,51,56);7-10,12-19,27,34-35H,11,20-26H2,1-6H3,(H,44,49);8-11,18,21H,7,12-17,29H2,1-6H3;4-11,15-16,21,27H,12-14H2,1-3H3,(H,25,29);4-11,13H,12H2,1-3H3;5-8H,4,9-12,19H2,1-3H3;6-7H,2-5H2,1H3;(H,6,7);/t31-,39+,47-;27-,35-,42-;18-,21-,27-;15-,16+;;17-;;;/m1000.1.../s1
InChIKeyHOSNTRWTMQCCFA-IROGDRDGSA-N
MW3496.38 g/mol
LogP32.59
Rot. Bonds41

About CID 162045640

CID 162045640 (PubChem CID 162045640) has the molecular formula C185H237B2Cl6F3N20O29 and a molecular weight of 3496.38 g/mol.

Molecular Properties

Compound NameCID 162045640
PubChem CID162045640
Molecular FormulaC185H237B2Cl6F3N20O29
Molecular Weight3496.38 g/mol
Exact Mass3491.60
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.CC1CCNCC1.CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3C=O)cc2)n1C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](N)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](CO)COC1(C)C.O=C(O)C(F)(F)F.[B][B]
InChIInChI=1S/C47H60Cl2N6O6.C42H50ClN3O7.C27H40ClN3O5.C24H28N2O5.C20H20ClN3O2.C17H25ClN2O2.C6H13N.C2HF3O2.B2/c1-31(11-14-34-15-20-36(49)25-40(34)60-37-21-16-33(17-22-37)38-27-50-41(53(38)9)28-52(7)8)43(57)55-39(29-59-46(55,5)6)42(56)51-47(26-32-12-18-35(48)19-13-32)23-10-24-54(30-47)44(58)61-45(2,3)4;1-27(44-38(49)51-24-34-32-14-9-7-12-30(32)31-13-8-10-15-33(31)34)37(48)46-35(25-52-41(46,5)6)36(47)23-42(22-28-16-18-29(43)19-17-28)20-11-21-45(26-42)39(50)53-40(2,3)4;1-18(29)23(33)31-21(16-35-26(31,5)6)22(32)15-27(14-19-8-10-20(28)11-9-19)12-7-13-30(17-27)24(34)36-25(2,3)4;1-15(22(28)26-16(12-27)13-31-24(26,2)3)25-23(29)30-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21;1-23(2)12-20-22-11-18(24(20)3)14-5-8-17(9-6-14)26-19-10-16(21)7-4-15(19)13-25;1-16(2,3)22-15(21)20-10-4-9-17(19,12-20)11-13-5-7-14(18)8-6-13;1-6-2-4-7-5-3-6;3-2(4,5)1(6)7;1-2/h12-13,15-22,25,27,31,39H,10-11,14,23-24,26,28-30H2,1-9H3,(H,51,56);7-10,12-19,27,34-35H,11,20-26H2,1-6H3,(H,44,49);8-11,18,21H,7,12-17,29H2,1-6H3;4-11,15-16,21,27H,12-14H2,1-3H3,(H,25,29);4-11,13H,12H2,1-3H3;5-8H,4,9-12,19H2,1-3H3;6-7H,2-5H2,1H3;(H,6,7);/t31-,39+,47-;27-,35-,42-;18-,21-,27-;15-,16+;;17-;;;/m1000.1.../s1
InChIKeyHOSNTRWTMQCCFA-IROGDRDGSA-N
XLogP32.59
TPSA575.47 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds41
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003496.38
LogP ≤ 532.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162045640?
The IUPAC name of CID 162045640 (CID 162045640) is not available.
What is the SMILES notation for CID 162045640?
The canonical SMILES for CID 162045640 is CC(C)(C)OC(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.CC1CCNCC1.CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3C=O)cc2)n1C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](N)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](CO)COC1(C)C.O=C(O)C(F)(F)F.[B][B].
What is the InChIKey of CID 162045640?
The InChIKey is HOSNTRWTMQCCFA-IROGDRDGSA-N. The full InChI is InChI=1S/C47H60Cl2N6O6.C42H50ClN3O7.C27H40ClN3O5.C24H28N2O5.C20H20ClN3O2.C17H25ClN2O2.C6H13N.C2HF3O2.B2/c1-31(11-14-34-15-20-36(49)25-40(34)60-37-21-16-33(17-22-37)38-27-50-41(53(38)9)28-52(7)8)43(57)55-39(29-59-46(55,5)6)42(56)51-47(26-32-12-18-35(48)19-13-32)23-10-24-54(30-47)44(58)61-45(2,3)4;1-27(44-38(49)51-24-34-32-14-9-7-12-30(32)31-13-8-10-15-33(31)34)37(48)46-35(25-52-41(46,5)6)36(47)23-42(22-28-16-18-29(43)19-17-28)20-11-21-45(26-42)39(50)53-40(2,3)4;1-18(29)23(33)31-21(16-35-26(31,5)6)22(32)15-27(14-19-8-10-20(28)11-9-19)12-7-13-30(17-27)24(34)36-25(2,3)4;1-15(22(28)26-16(12-27)13-31-24(26,2)3)25-23(29)30-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21;1-23(2)12-20-22-11-18(24(20)3)14-5-8-17(9-6-14)26-19-10-16(21)7-4-15(19)13-25;1-16(2,3)22-15(21)20-10-4-9-17(19,12-20)11-13-5-7-14(18)8-6-13;1-6-2-4-7-5-3-6;3-2(4,5)1(6)7;1-2/h12-13,15-22,25,27,31,39H,10-11,14,23-24,26,28-30H2,1-9H3,(H,51,56);7-10,12-19,27,34-35H,11,20-26H2,1-6H3,(H,44,49);8-11,18,21H,7,12-17,29H2,1-6H3;4-11,15-16,21,27H,12-14H2,1-3H3,(H,25,29);4-11,13H,12H2,1-3H3;5-8H,4,9-12,19H2,1-3H3;6-7H,2-5H2,1H3;(H,6,7);/t31-,39+,47-;27-,35-,42-;18-,21-,27-;15-,16+;;17-;;;/m1000.1.../s1.
What are the key properties of CID 162045640?
CID 162045640 has a molecular weight of 3496.38 g/mol, XLogP of 32.59, 41 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162045640 is sourced from PubChem (CID 162045640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).