CID 158512650

C217H256BN25O35 — CID 158512650

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CCCN)C(=O)CC(CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)O.N[C@H](CC(=O)O)C(=O)CCCC[C@H](N)C(=O)CC(CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.[H]/N=C(/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1)C(=O)c1ccccc1.[H]/N=C(\CCC[C@H](NC([B])=O)C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C47H58N4O9.C38H42N4O5.C30H36N4O5.C30H38N4O4.C24H27N3O3.C19H19N3O.C15H21NO4.C14H15BN2O4/c1-46(2,3)59-44(56)50-38(23-15-16-24-40(52)39(51-45(57)60-47(4,5)6)29-42(54)58-31-33-19-11-8-12-20-33)41(53)28-35(26-25-32-17-9-7-10-18-32)43(55)49-36-27-34-21-13-14-22-37(34)48-30-36;1-38(2,3)47-37(46)42-33(20-12-18-31(39)35(44)27-15-8-5-9-16-27)34(43)24-29(22-21-26-13-6-4-7-14-26)36(45)41-30-23-28-17-10-11-19-32(28)40-25-30;31-24(11-5-7-13-27(35)25(32)18-29(37)38)28(36)17-22(15-14-20-8-2-1-3-9-20)30(39)34-23-16-21-10-4-6-12-26(21)33-19-23;1-30(2,3)38-29(37)34-26(14-9-17-31)27(35)19-23(16-15-21-10-5-4-6-11-21)28(36)33-24-18-22-12-7-8-13-25(22)32-20-24;1-24(2,3)30-23(29)27-21(14-13-17-9-5-4-6-10-17)22(28)26-19-15-18-11-7-8-12-20(18)25-16-19;20-17(11-10-14-6-2-1-3-7-14)19(23)22-16-12-15-8-4-5-9-18(15)21-13-16;1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11;15-14(21)17-11(13(19)20)8-4-7-10(16)12(18)9-5-2-1-3-6-9/h7-14,17-22,27,30,35,38-39H,15-16,23-26,28-29,31H2,1-6H3,(H,49,55)(H,50,56)(H,51,57);4-11,13-17,19,23,25,29,33,39H,12,18,20-22,24H2,1-3H3,(H,41,45)(H,42,46);1-4,6,8-10,12,16,19,22,24-25H,5,7,11,13-15,17-18,31-32H2,(H,34,39)(H,37,38);4-8,10-13,18,20,23,26H,9,14-17,19,31H2,1-3H3,(H,33,36)(H,34,37);4-12,15-16,21H,13-14H2,1-3H3,(H,26,28)(H,27,29);1-9,12-13,17H,10-11,20H2,(H,22,23);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);1-3,5-6,11,16H,4,7-8H2,(H,17,21)(H,19,20)/b;39-31-;;;;;;16-10+/t35-,38-,39+;29-,33-;22?,24-,25+;23?,26-;21-;17-;12-;11-/m00001110/s1
InChIKeyQUXZMNYTFNMDMD-YOTUWTANSA-N
MW3785.39 g/mol
LogP36.25
Rot. Bonds87

About CID 158512650

CID 158512650 (PubChem CID 158512650) has the molecular formula C217H256BN25O35 and a molecular weight of 3785.39 g/mol.

Molecular Properties

Compound NameCID 158512650
PubChem CID158512650
Molecular FormulaC217H256BN25O35
Molecular Weight3785.39 g/mol
Exact Mass3782.91
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CCCN)C(=O)CC(CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)O.N[C@H](CC(=O)O)C(=O)CCCC[C@H](N)C(=O)CC(CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.[H]/N=C(/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1)C(=O)c1ccccc1.[H]/N=C(\CCC[C@H](NC([B])=O)C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C47H58N4O9.C38H42N4O5.C30H36N4O5.C30H38N4O4.C24H27N3O3.C19H19N3O.C15H21NO4.C14H15BN2O4/c1-46(2,3)59-44(56)50-38(23-15-16-24-40(52)39(51-45(57)60-47(4,5)6)29-42(54)58-31-33-19-11-8-12-20-33)41(53)28-35(26-25-32-17-9-7-10-18-32)43(55)49-36-27-34-21-13-14-22-37(34)48-30-36;1-38(2,3)47-37(46)42-33(20-12-18-31(39)35(44)27-15-8-5-9-16-27)34(43)24-29(22-21-26-13-6-4-7-14-26)36(45)41-30-23-28-17-10-11-19-32(28)40-25-30;31-24(11-5-7-13-27(35)25(32)18-29(37)38)28(36)17-22(15-14-20-8-2-1-3-9-20)30(39)34-23-16-21-10-4-6-12-26(21)33-19-23;1-30(2,3)38-29(37)34-26(14-9-17-31)27(35)19-23(16-15-21-10-5-4-6-11-21)28(36)33-24-18-22-12-7-8-13-25(22)32-20-24;1-24(2,3)30-23(29)27-21(14-13-17-9-5-4-6-10-17)22(28)26-19-15-18-11-7-8-12-20(18)25-16-19;20-17(11-10-14-6-2-1-3-7-14)19(23)22-16-12-15-8-4-5-9-18(15)21-13-16;1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11;15-14(21)17-11(13(19)20)8-4-7-10(16)12(18)9-5-2-1-3-6-9/h7-14,17-22,27,30,35,38-39H,15-16,23-26,28-29,31H2,1-6H3,(H,49,55)(H,50,56)(H,51,57);4-11,13-17,19,23,25,29,33,39H,12,18,20-22,24H2,1-3H3,(H,41,45)(H,42,46);1-4,6,8-10,12,16,19,22,24-25H,5,7,11,13-15,17-18,31-32H2,(H,34,39)(H,37,38);4-8,10-13,18,20,23,26H,9,14-17,19,31H2,1-3H3,(H,33,36)(H,34,37);4-12,15-16,21H,13-14H2,1-3H3,(H,26,28)(H,27,29);1-9,12-13,17H,10-11,20H2,(H,22,23);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);1-3,5-6,11,16H,4,7-8H2,(H,17,21)(H,19,20)/b;39-31-;;;;;;16-10+/t35-,38-,39+;29-,33-;22?,24-,25+;23?,26-;21-;17-;12-;11-/m00001110/s1
InChIKeyQUXZMNYTFNMDMD-YOTUWTANSA-N
XLogP36.25
TPSA937.56 Ų
H-Bond Donors22
H-Bond Acceptors44
Rotatable Bonds87
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003785.39
LogP ≤ 536.25
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1044

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Frequently Asked Questions

What is the IUPAC name of CID 158512650?
The IUPAC name of CID 158512650 (CID 158512650) is not available.
What is the SMILES notation for CID 158512650?
The canonical SMILES for CID 158512650 is CC(C)(C)OC(=O)N[C@@H](CCCCC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CCCN)C(=O)CC(CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)O.N[C@H](CC(=O)O)C(=O)CCCC[C@H](N)C(=O)CC(CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.[H]/N=C(/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1)C(=O)c1ccccc1.[H]/N=C(\CCC[C@H](NC([B])=O)C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of CID 158512650?
The InChIKey is QUXZMNYTFNMDMD-YOTUWTANSA-N. The full InChI is InChI=1S/C47H58N4O9.C38H42N4O5.C30H36N4O5.C30H38N4O4.C24H27N3O3.C19H19N3O.C15H21NO4.C14H15BN2O4/c1-46(2,3)59-44(56)50-38(23-15-16-24-40(52)39(51-45(57)60-47(4,5)6)29-42(54)58-31-33-19-11-8-12-20-33)41(53)28-35(26-25-32-17-9-7-10-18-32)43(55)49-36-27-34-21-13-14-22-37(34)48-30-36;1-38(2,3)47-37(46)42-33(20-12-18-31(39)35(44)27-15-8-5-9-16-27)34(43)24-29(22-21-26-13-6-4-7-14-26)36(45)41-30-23-28-17-10-11-19-32(28)40-25-30;31-24(11-5-7-13-27(35)25(32)18-29(37)38)28(36)17-22(15-14-20-8-2-1-3-9-20)30(39)34-23-16-21-10-4-6-12-26(21)33-19-23;1-30(2,3)38-29(37)34-26(14-9-17-31)27(35)19-23(16-15-21-10-5-4-6-11-21)28(36)33-24-18-22-12-7-8-13-25(22)32-20-24;1-24(2,3)30-23(29)27-21(14-13-17-9-5-4-6-10-17)22(28)26-19-15-18-11-7-8-12-20(18)25-16-19;20-17(11-10-14-6-2-1-3-7-14)19(23)22-16-12-15-8-4-5-9-18(15)21-13-16;1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11;15-14(21)17-11(13(19)20)8-4-7-10(16)12(18)9-5-2-1-3-6-9/h7-14,17-22,27,30,35,38-39H,15-16,23-26,28-29,31H2,1-6H3,(H,49,55)(H,50,56)(H,51,57);4-11,13-17,19,23,25,29,33,39H,12,18,20-22,24H2,1-3H3,(H,41,45)(H,42,46);1-4,6,8-10,12,16,19,22,24-25H,5,7,11,13-15,17-18,31-32H2,(H,34,39)(H,37,38);4-8,10-13,18,20,23,26H,9,14-17,19,31H2,1-3H3,(H,33,36)(H,34,37);4-12,15-16,21H,13-14H2,1-3H3,(H,26,28)(H,27,29);1-9,12-13,17H,10-11,20H2,(H,22,23);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);1-3,5-6,11,16H,4,7-8H2,(H,17,21)(H,19,20)/b;39-31-;;;;;;16-10+/t35-,38-,39+;29-,33-;22?,24-,25+;23?,26-;21-;17-;12-;11-/m00001110/s1.
What are the key properties of CID 158512650?
CID 158512650 has a molecular weight of 3785.39 g/mol, XLogP of 36.25, 87 rotatable bonds, 22 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158512650 is sourced from PubChem (CID 158512650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).