CID 161201398

C131H170BCl6F14IK2N30O29S5U — CID 161201398

IUPAC—
SMILESCC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OCC2(C)CC2(F)F)n1.CC1(CO)CC1(F)F.CC1(COc2ccn(-c3ccc(C(=O)O)c(Cl)n3)n2)CC1(F)F.CC1(COc2ccn[nH]2)CC1(F)F.CCOC(=O)c1ccc(-n2ccc(OCC3(C)CC3(F)F)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.C[C@@H]1CNC(C)(C)C1.Cc1c(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC4(C)CC4(F)F)n3)nc2Cl)cnn1C.Cc1c(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC4(C)CC4(F)F)n3)nc2N2C[C@@H](C)CC2(C)C)cnn1C.Cc1c(S(N)(=O)=O)cnn1C.Cl.O=CO[O-].S.S.[2H]CI.[2H][B].[H-].[K+].[K+].[U]
InChIInChI=1S/C26H33F2N7O4S.C19H19ClF2N6O4S.C16H16ClF2N3O3.C14H12ClF2N3O3.C13H18F2N2O3.C8H7Cl2NO2.C8H10F2N2O.C8H12N2O3.C7H15N.C5H8F2O.C5H9N3O2S.CH3I.CH2O3.BH.ClH.2K.2H2S.U.H/c1-16-11-24(3,4)34(13-16)22-18(23(36)32-40(37,38)19-12-29-33(6)17(19)2)7-8-20(30-22)35-10-9-21(31-35)39-15-25(5)14-26(25,27)28;1-11-13(8-23-27(11)3)33(30,31)26-17(29)12-4-5-14(24-16(12)20)28-7-6-15(25-28)32-10-18(2)9-19(18,21)22;1-3-24-14(23)10-4-5-11(20-13(10)17)22-7-6-12(21-22)25-9-15(2)8-16(15,18)19;1-13(6-14(13,16)17)7-23-10-4-5-20(19-10)9-3-2-8(12(21)22)11(15)18-9;1-11(2,3)20-10(18)17-6-5-9(16-17)19-8-12(4)7-13(12,14)15;1-2-13-8(12)5-3-4-6(9)11-7(5)10;1-7(4-8(7,9)10)5-13-6-2-3-11-12-6;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-6-4-7(2,3)8-5-6;1-4(3-8)2-5(4,6)7;1-4-5(11(6,9)10)3-7-8(4)2;1-2;2-1-4-3;;;;;;;;/h7-10,12,16H,11,13-15H2,1-6H3,(H,32,36);4-8H,9-10H2,1-3H3,(H,26,29);4-7H,3,8-9H2,1-2H3;2-5H,6-7H2,1H3,(H,21,22);5-6H,7-8H2,1-4H3;3-4H,2H2,1H3;2-3H,4-5H2,1H3,(H,11,12);4-5H,1-3H3,(H,9,11);6,8H,4-5H2,1-3H3;8H,2-3H2,1H3;3H,1-2H3,(H2,6,9,10);1H3;1,3H;2*1H;;;2*1H2;;/q;;;;;;;;;;;;;;;2*+1;;;;-1/p-1/t16-,25?;;;;;;;;6-;;;;;;;;;;;;/m0.......0............/s1/i;;;;;;;;;;;1D;;1D;;;;;;;
InChIKeyNUAJZIXFIWTREN-IPZVUZKKSA-M
MW3723.96 g/mol
LogP16.40
Rot. Bonds37

About CID 161201398

CID 161201398 (PubChem CID 161201398) has the molecular formula C131H170BCl6F14IK2N30O29S5U and a molecular weight of 3723.96 g/mol.

Molecular Properties

Compound NameCID 161201398
PubChem CID161201398
Molecular FormulaC131H170BCl6F14IK2N30O29S5U
Molecular Weight3723.96 g/mol
Exact Mass3718.83
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OCC2(C)CC2(F)F)n1.CC1(CO)CC1(F)F.CC1(COc2ccn(-c3ccc(C(=O)O)c(Cl)n3)n2)CC1(F)F.CC1(COc2ccn[nH]2)CC1(F)F.CCOC(=O)c1ccc(-n2ccc(OCC3(C)CC3(F)F)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.C[C@@H]1CNC(C)(C)C1.Cc1c(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC4(C)CC4(F)F)n3)nc2Cl)cnn1C.Cc1c(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC4(C)CC4(F)F)n3)nc2N2C[C@@H](C)CC2(C)C)cnn1C.Cc1c(S(N)(=O)=O)cnn1C.Cl.O=CO[O-].S.S.[2H]CI.[2H][B].[H-].[K+].[K+].[U]
InChIInChI=1S/C26H33F2N7O4S.C19H19ClF2N6O4S.C16H16ClF2N3O3.C14H12ClF2N3O3.C13H18F2N2O3.C8H7Cl2NO2.C8H10F2N2O.C8H12N2O3.C7H15N.C5H8F2O.C5H9N3O2S.CH3I.CH2O3.BH.ClH.2K.2H2S.U.H/c1-16-11-24(3,4)34(13-16)22-18(23(36)32-40(37,38)19-12-29-33(6)17(19)2)7-8-20(30-22)35-10-9-21(31-35)39-15-25(5)14-26(25,27)28;1-11-13(8-23-27(11)3)33(30,31)26-17(29)12-4-5-14(24-16(12)20)28-7-6-15(25-28)32-10-18(2)9-19(18,21)22;1-3-24-14(23)10-4-5-11(20-13(10)17)22-7-6-12(21-22)25-9-15(2)8-16(15,18)19;1-13(6-14(13,16)17)7-23-10-4-5-20(19-10)9-3-2-8(12(21)22)11(15)18-9;1-11(2,3)20-10(18)17-6-5-9(16-17)19-8-12(4)7-13(12,14)15;1-2-13-8(12)5-3-4-6(9)11-7(5)10;1-7(4-8(7,9)10)5-13-6-2-3-11-12-6;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-6-4-7(2,3)8-5-6;1-4(3-8)2-5(4,6)7;1-4-5(11(6,9)10)3-7-8(4)2;1-2;2-1-4-3;;;;;;;;/h7-10,12,16H,11,13-15H2,1-6H3,(H,32,36);4-8H,9-10H2,1-3H3,(H,26,29);4-7H,3,8-9H2,1-2H3;2-5H,6-7H2,1H3,(H,21,22);5-6H,7-8H2,1-4H3;3-4H,2H2,1H3;2-3H,4-5H2,1H3,(H,11,12);4-5H,1-3H3,(H,9,11);6,8H,4-5H2,1-3H3;8H,2-3H2,1H3;3H,1-2H3,(H2,6,9,10);1H3;1,3H;2*1H;;;2*1H2;;/q;;;;;;;;;;;;;;;2*+1;;;;-1/p-1/t16-,25?;;;;;;;;6-;;;;;;;;;;;;/m0.......0............/s1/i;;;;;;;;;;;1D;;1D;;;;;;;
InChIKeyNUAJZIXFIWTREN-IPZVUZKKSA-M
XLogP16.40
TPSA742.86 Ų
H-Bond Donors8
H-Bond Acceptors53
Rotatable Bonds37
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003723.96
LogP ≤ 516.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

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

Analyze CID 161201398 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 161201398?
The IUPAC name of CID 161201398 (CID 161201398) is not available.
What is the SMILES notation for CID 161201398?
The canonical SMILES for CID 161201398 is CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OCC2(C)CC2(F)F)n1.CC1(CO)CC1(F)F.CC1(COc2ccn(-c3ccc(C(=O)O)c(Cl)n3)n2)CC1(F)F.CC1(COc2ccn[nH]2)CC1(F)F.CCOC(=O)c1ccc(-n2ccc(OCC3(C)CC3(F)F)n2)nc1Cl.CCOC(=O)c1ccc(Cl)nc1Cl.C[C@@H]1CNC(C)(C)C1.Cc1c(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC4(C)CC4(F)F)n3)nc2Cl)cnn1C.Cc1c(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC4(C)CC4(F)F)n3)nc2N2C[C@@H](C)CC2(C)C)cnn1C.Cc1c(S(N)(=O)=O)cnn1C.Cl.O=CO[O-].S.S.[2H]CI.[2H][B].[H-].[K+].[K+].[U].
What is the InChIKey of CID 161201398?
The InChIKey is NUAJZIXFIWTREN-IPZVUZKKSA-M. The full InChI is InChI=1S/C26H33F2N7O4S.C19H19ClF2N6O4S.C16H16ClF2N3O3.C14H12ClF2N3O3.C13H18F2N2O3.C8H7Cl2NO2.C8H10F2N2O.C8H12N2O3.C7H15N.C5H8F2O.C5H9N3O2S.CH3I.CH2O3.BH.ClH.2K.2H2S.U.H/c1-16-11-24(3,4)34(13-16)22-18(23(36)32-40(37,38)19-12-29-33(6)17(19)2)7-8-20(30-22)35-10-9-21(31-35)39-15-25(5)14-26(25,27)28;1-11-13(8-23-27(11)3)33(30,31)26-17(29)12-4-5-14(24-16(12)20)28-7-6-15(25-28)32-10-18(2)9-19(18,21)22;1-3-24-14(23)10-4-5-11(20-13(10)17)22-7-6-12(21-22)25-9-15(2)8-16(15,18)19;1-13(6-14(13,16)17)7-23-10-4-5-20(19-10)9-3-2-8(12(21)22)11(15)18-9;1-11(2,3)20-10(18)17-6-5-9(16-17)19-8-12(4)7-13(12,14)15;1-2-13-8(12)5-3-4-6(9)11-7(5)10;1-7(4-8(7,9)10)5-13-6-2-3-11-12-6;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-6-4-7(2,3)8-5-6;1-4(3-8)2-5(4,6)7;1-4-5(11(6,9)10)3-7-8(4)2;1-2;2-1-4-3;;;;;;;;/h7-10,12,16H,11,13-15H2,1-6H3,(H,32,36);4-8H,9-10H2,1-3H3,(H,26,29);4-7H,3,8-9H2,1-2H3;2-5H,6-7H2,1H3,(H,21,22);5-6H,7-8H2,1-4H3;3-4H,2H2,1H3;2-3H,4-5H2,1H3,(H,11,12);4-5H,1-3H3,(H,9,11);6,8H,4-5H2,1-3H3;8H,2-3H2,1H3;3H,1-2H3,(H2,6,9,10);1H3;1,3H;2*1H;;;2*1H2;;/q;;;;;;;;;;;;;;;2*+1;;;;-1/p-1/t16-,25?;;;;;;;;6-;;;;;;;;;;;;/m0.......0............/s1/i;;;;;;;;;;;1D;;1D;;;;;;;.
What are the key properties of CID 161201398?
CID 161201398 has a molecular weight of 3723.96 g/mol, XLogP of 16.40, 37 rotatable bonds, 8 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161201398 is sourced from PubChem (CID 161201398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).