CID 157458666

C211H292B3Cl3F21N30O48U3 — CID 157458666

IUPAC—
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.CC(C)(C)OC(=O)NCC(=O)O.CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)O.NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.NCc1ccc(OC(F)(F)F)cc1.N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.[3H][B][3H].[3H][B][3H].[3H][B][3H].[Cl-].[Cl-].[Cl-].[NH3+]CCC(CC[NH3+])C(=O)C[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.[U].[U].[U]
InChIInChI=1S/C43H62F3N7O11.C29H39F3N6O5.C25H30F3N3O5.C23H27F3N2O4.C23H42N4O9.C20H22F3N3O3.C18H19F3N2O2.C15H21NO4.C8H8F3NO.C7H13NO4.3BH2.3ClH.3U/c1-40(2,3)62-37(58)47-21-23-53(24-22-48-38(59)63-41(4,5)6)34(55)25-32(52-39(60)64-42(7,8)9)36(57)50-27-33(54)51-31(20-17-28-13-11-10-12-14-28)35(56)49-26-29-15-18-30(19-16-29)61-43(44,45)46;30-29(31,32)43-22-9-6-20(7-10-22)17-36-28(42)24(11-8-19-4-2-1-3-5-19)38-26(40)18-37-27(41)23(35)16-25(39)21(12-14-33)13-15-34;1-24(2,3)36-23(34)30-16-21(32)31-20(14-11-17-7-5-4-6-8-17)22(33)29-15-18-9-12-19(13-10-18)35-25(26,27)28;1-22(2,3)32-21(30)28-19(14-11-16-7-5-4-6-8-16)20(29)27-15-17-9-12-18(13-10-17)31-23(24,25)26;1-21(2,3)34-18(31)24-10-12-27(13-11-25-19(32)35-22(4,5)6)16(28)14-15(17(29)30)26-20(33)36-23(7,8)9;21-20(22,23)29-16-9-6-15(7-10-16)13-25-19(28)17(26-18(27)12-24)11-8-14-4-2-1-3-5-14;19-18(20,21)25-15-9-6-14(7-10-15)12-23-17(24)16(22)11-8-13-4-2-1-3-5-13;1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11;9-8(10,11)13-7-3-1-6(5-12)2-4-7;1-7(2,3)12-6(11)8-4-5(9)10;;;;;;;;;/h10-16,18-19,31-32H,17,20-27H2,1-9H3,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,51,54)(H,52,60);1-7,9-10,21,23-24H,8,11-18,33-35H2,(H,36,42)(H,37,41)(H,38,40);4-10,12-13,20H,11,14-16H2,1-3H3,(H,29,33)(H,30,34)(H,31,32);4-10,12-13,19H,11,14-15H2,1-3H3,(H,27,29)(H,28,30);15H,10-14H2,1-9H3,(H,24,31)(H,25,32)(H,26,33)(H,29,30);1-7,9-10,17H,8,11-13,24H2,(H,25,28)(H,26,27);1-7,9-10,16H,8,11-12,22H2,(H,23,24);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);1-4H,5,12H2;4H2,1-3H3,(H,8,11)(H,9,10);3*1H2;3*1H;;;/t31-,32-;23-,24-;20-;19-;15-;17-;16-;12-;;;;;;;;;;;/m00000000.........../s1/i;;;;;;;;;;3*1T2;;;;;;
InChIKeyZAJMRWIYCJBDED-YEHCTJQFSA-N
MW5280.71 g/mol
LogP13.22
Rot. Bonds91

About CID 157458666

CID 157458666 (PubChem CID 157458666) has the molecular formula C211H292B3Cl3F21N30O48U3 and a molecular weight of 5280.71 g/mol.

Molecular Properties

Compound NameCID 157458666
PubChem CID157458666
Molecular FormulaC211H292B3Cl3F21N30O48U3
Molecular Weight5280.71 g/mol
Exact Mass5277.24
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.CC(C)(C)OC(=O)NCC(=O)O.CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)O.NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.NCc1ccc(OC(F)(F)F)cc1.N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.[3H][B][3H].[3H][B][3H].[3H][B][3H].[Cl-].[Cl-].[Cl-].[NH3+]CCC(CC[NH3+])C(=O)C[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.[U].[U].[U]
InChIInChI=1S/C43H62F3N7O11.C29H39F3N6O5.C25H30F3N3O5.C23H27F3N2O4.C23H42N4O9.C20H22F3N3O3.C18H19F3N2O2.C15H21NO4.C8H8F3NO.C7H13NO4.3BH2.3ClH.3U/c1-40(2,3)62-37(58)47-21-23-53(24-22-48-38(59)63-41(4,5)6)34(55)25-32(52-39(60)64-42(7,8)9)36(57)50-27-33(54)51-31(20-17-28-13-11-10-12-14-28)35(56)49-26-29-15-18-30(19-16-29)61-43(44,45)46;30-29(31,32)43-22-9-6-20(7-10-22)17-36-28(42)24(11-8-19-4-2-1-3-5-19)38-26(40)18-37-27(41)23(35)16-25(39)21(12-14-33)13-15-34;1-24(2,3)36-23(34)30-16-21(32)31-20(14-11-17-7-5-4-6-8-17)22(33)29-15-18-9-12-19(13-10-18)35-25(26,27)28;1-22(2,3)32-21(30)28-19(14-11-16-7-5-4-6-8-16)20(29)27-15-17-9-12-18(13-10-17)31-23(24,25)26;1-21(2,3)34-18(31)24-10-12-27(13-11-25-19(32)35-22(4,5)6)16(28)14-15(17(29)30)26-20(33)36-23(7,8)9;21-20(22,23)29-16-9-6-15(7-10-16)13-25-19(28)17(26-18(27)12-24)11-8-14-4-2-1-3-5-14;19-18(20,21)25-15-9-6-14(7-10-15)12-23-17(24)16(22)11-8-13-4-2-1-3-5-13;1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11;9-8(10,11)13-7-3-1-6(5-12)2-4-7;1-7(2,3)12-6(11)8-4-5(9)10;;;;;;;;;/h10-16,18-19,31-32H,17,20-27H2,1-9H3,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,51,54)(H,52,60);1-7,9-10,21,23-24H,8,11-18,33-35H2,(H,36,42)(H,37,41)(H,38,40);4-10,12-13,20H,11,14-16H2,1-3H3,(H,29,33)(H,30,34)(H,31,32);4-10,12-13,19H,11,14-15H2,1-3H3,(H,27,29)(H,28,30);15H,10-14H2,1-9H3,(H,24,31)(H,25,32)(H,26,33)(H,29,30);1-7,9-10,17H,8,11-13,24H2,(H,25,28)(H,26,27);1-7,9-10,16H,8,11-12,22H2,(H,23,24);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);1-4H,5,12H2;4H2,1-3H3,(H,8,11)(H,9,10);3*1H2;3*1H;;;/t31-,32-;23-,24-;20-;19-;15-;17-;16-;12-;;;;;;;;;;;/m00000000.........../s1/i;;;;;;;;;;3*1T2;;;;;;
InChIKeyZAJMRWIYCJBDED-YEHCTJQFSA-N
XLogP13.22
TPSA1127.68 Ų
H-Bond Donors31
H-Bond Acceptors48
Rotatable Bonds91
Heavy Atoms319
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005280.71
LogP ≤ 513.22
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1048

Analyze CID 157458666 with MolForge

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Related Compounds

2-amino-N'-(2-aminoethyl)-N'-[2-(methylamino)ethyl]-N-[2-oxo-2-[[1-oxo-4-phenyl-1-[[4-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]amino]ethyl]butanediamide
CID 143988246
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate
CID 102366154
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215845
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690
benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid
CID 66879237
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 156757814
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
CID 118411707

Frequently Asked Questions

What is the IUPAC name of CID 157458666?
The IUPAC name of CID 157458666 (CID 157458666) is not available.
What is the SMILES notation for CID 157458666?
The canonical SMILES for CID 157458666 is CC(C)(C)OC(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.CC(C)(C)OC(=O)NCC(=O)O.CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)O.NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.NCc1ccc(OC(F)(F)F)cc1.N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.[3H][B][3H].[3H][B][3H].[3H][B][3H].[Cl-].[Cl-].[Cl-].[NH3+]CCC(CC[NH3+])C(=O)C[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1.[U].[U].[U].
What is the InChIKey of CID 157458666?
The InChIKey is ZAJMRWIYCJBDED-YEHCTJQFSA-N. The full InChI is InChI=1S/C43H62F3N7O11.C29H39F3N6O5.C25H30F3N3O5.C23H27F3N2O4.C23H42N4O9.C20H22F3N3O3.C18H19F3N2O2.C15H21NO4.C8H8F3NO.C7H13NO4.3BH2.3ClH.3U/c1-40(2,3)62-37(58)47-21-23-53(24-22-48-38(59)63-41(4,5)6)34(55)25-32(52-39(60)64-42(7,8)9)36(57)50-27-33(54)51-31(20-17-28-13-11-10-12-14-28)35(56)49-26-29-15-18-30(19-16-29)61-43(44,45)46;30-29(31,32)43-22-9-6-20(7-10-22)17-36-28(42)24(11-8-19-4-2-1-3-5-19)38-26(40)18-37-27(41)23(35)16-25(39)21(12-14-33)13-15-34;1-24(2,3)36-23(34)30-16-21(32)31-20(14-11-17-7-5-4-6-8-17)22(33)29-15-18-9-12-19(13-10-18)35-25(26,27)28;1-22(2,3)32-21(30)28-19(14-11-16-7-5-4-6-8-16)20(29)27-15-17-9-12-18(13-10-17)31-23(24,25)26;1-21(2,3)34-18(31)24-10-12-27(13-11-25-19(32)35-22(4,5)6)16(28)14-15(17(29)30)26-20(33)36-23(7,8)9;21-20(22,23)29-16-9-6-15(7-10-16)13-25-19(28)17(26-18(27)12-24)11-8-14-4-2-1-3-5-14;19-18(20,21)25-15-9-6-14(7-10-15)12-23-17(24)16(22)11-8-13-4-2-1-3-5-13;1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11;9-8(10,11)13-7-3-1-6(5-12)2-4-7;1-7(2,3)12-6(11)8-4-5(9)10;;;;;;;;;/h10-16,18-19,31-32H,17,20-27H2,1-9H3,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,51,54)(H,52,60);1-7,9-10,21,23-24H,8,11-18,33-35H2,(H,36,42)(H,37,41)(H,38,40);4-10,12-13,20H,11,14-16H2,1-3H3,(H,29,33)(H,30,34)(H,31,32);4-10,12-13,19H,11,14-15H2,1-3H3,(H,27,29)(H,28,30);15H,10-14H2,1-9H3,(H,24,31)(H,25,32)(H,26,33)(H,29,30);1-7,9-10,17H,8,11-13,24H2,(H,25,28)(H,26,27);1-7,9-10,16H,8,11-12,22H2,(H,23,24);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);1-4H,5,12H2;4H2,1-3H3,(H,8,11)(H,9,10);3*1H2;3*1H;;;/t31-,32-;23-,24-;20-;19-;15-;17-;16-;12-;;;;;;;;;;;/m00000000.........../s1/i;;;;;;;;;;3*1T2;;;;;;.
What are the key properties of CID 157458666?
CID 157458666 has a molecular weight of 5280.71 g/mol, XLogP of 13.22, 91 rotatable bonds, 31 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157458666 is sourced from PubChem (CID 157458666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).