CID 157122569

C146H188F6N32O34P6S6 — CID 157122569

IUPAC—
SMILESCNCCCCC(NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)OC.CNCCCCC(NC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C)C(=O)OC.CNCCCCC(NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CNCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.COC(=O)C(CCCCN)NC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3c(n2)C(=O)NC(N)N3)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C.S=PP=S.S=PP=S.S=PP=S
InChIInChI=1S/C33H42F3N9O8.C32H42F3N9O8.C32H43N3O7.C26H33N9O7.C23H28N2O4.3P2S2/c1-32(2,3)53-29(50)22(13-14-23(46)41-21(28(49)52-5)8-6-7-15-38-4)42-26(47)18-9-11-20(12-10-18)45(30(51)33(34,35)36)17-19-16-39-25-24(40-19)27(48)44-31(37)43-25;1-31(2,3)52-28(49)21(12-13-22(45)40-20(27(48)51-4)7-5-6-14-36)41-25(46)17-8-10-19(11-9-17)44(29(50)32(33,34)35)16-18-15-38-24-23(39-18)26(47)43-30(37)42-24;1-32(2,3)42-30(38)27(17-18-28(36)34-26(29(37)40-5)16-10-11-19-33-4)35-31(39)41-20-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25;1-28-11-3-2-4-17(24(39)40)32-19(36)10-9-18(25(41)42)33-22(37)14-5-7-15(8-6-14)29-12-16-13-30-21-20(31-16)23(38)35-26(27)34-21;1-24-14-8-7-13-21(22(26)28-2)25-23(27)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20;3*3-1-2-4/h9-12,16,21-22,38H,6-8,13-15,17H2,1-5H3,(H,41,46)(H,42,47)(H3,37,39,43,44,48);8-11,15,20-21,30H,5-7,12-14,16,36-37H2,1-4H3,(H,38,42)(H,40,45)(H,41,46)(H,43,47);6-9,12-15,25-27,33H,10-11,16-20H2,1-5H3,(H,34,36)(H,35,39);5-8,13,17-18,28-29H,2-4,9-12H2,1H3,(H,32,36)(H,33,37)(H,39,40)(H,41,42)(H3,27,30,34,35,38);3-6,9-12,20-21,24H,7-8,13-15H2,1-2H3,(H,25,27);;;
InChIKeyAIDLDTGXHJJJLT-UHFFFAOYSA-N
MW3427.53 g/mol
LogP15.14
Rot. Bonds73

About CID 157122569

CID 157122569 (PubChem CID 157122569) has the molecular formula C146H188F6N32O34P6S6 and a molecular weight of 3427.53 g/mol.

Molecular Properties

Compound NameCID 157122569
PubChem CID157122569
Molecular FormulaC146H188F6N32O34P6S6
Molecular Weight3427.53 g/mol
Exact Mass3425.06
IUPAC Name—
SMILESCNCCCCC(NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)OC.CNCCCCC(NC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C)C(=O)OC.CNCCCCC(NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CNCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.COC(=O)C(CCCCN)NC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3c(n2)C(=O)NC(N)N3)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C.S=PP=S.S=PP=S.S=PP=S
InChIInChI=1S/C33H42F3N9O8.C32H42F3N9O8.C32H43N3O7.C26H33N9O7.C23H28N2O4.3P2S2/c1-32(2,3)53-29(50)22(13-14-23(46)41-21(28(49)52-5)8-6-7-15-38-4)42-26(47)18-9-11-20(12-10-18)45(30(51)33(34,35)36)17-19-16-39-25-24(40-19)27(48)44-31(37)43-25;1-31(2,3)52-28(49)21(12-13-22(45)40-20(27(48)51-4)7-5-6-14-36)41-25(46)17-8-10-19(11-9-17)44(29(50)32(33,34)35)16-18-15-38-24-23(39-18)26(47)43-30(37)42-24;1-32(2,3)42-30(38)27(17-18-28(36)34-26(29(37)40-5)16-10-11-19-33-4)35-31(39)41-20-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25;1-28-11-3-2-4-17(24(39)40)32-19(36)10-9-18(25(41)42)33-22(37)14-5-7-15(8-6-14)29-12-16-13-30-21-20(31-16)23(38)35-26(27)34-21;1-24-14-8-7-13-21(22(26)28-2)25-23(27)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20;3*3-1-2-4/h9-12,16,21-22,38H,6-8,13-15,17H2,1-5H3,(H,41,46)(H,42,47)(H3,37,39,43,44,48);8-11,15,20-21,30H,5-7,12-14,16,36-37H2,1-4H3,(H,38,42)(H,40,45)(H,41,46)(H,43,47);6-9,12-15,25-27,33H,10-11,16-20H2,1-5H3,(H,34,36)(H,35,39);5-8,13,17-18,28-29H,2-4,9-12H2,1H3,(H,32,36)(H,33,37)(H,39,40)(H,41,42)(H3,27,30,34,35,38);3-6,9-12,20-21,24H,7-8,13-15H2,1-2H3,(H,25,27);;;
InChIKeyAIDLDTGXHJJJLT-UHFFFAOYSA-N
XLogP15.14
TPSA953.88 Ų
H-Bond Donors24
H-Bond Acceptors56
Rotatable Bonds73
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003427.53
LogP ≤ 515.14
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 157122569 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 157122569?
The IUPAC name of CID 157122569 (CID 157122569) is not available.
What is the SMILES notation for CID 157122569?
The canonical SMILES for CID 157122569 is CNCCCCC(NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)OC.CNCCCCC(NC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C)C(=O)OC.CNCCCCC(NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CNCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.COC(=O)C(CCCCN)NC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3c(n2)C(=O)NC(N)N3)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C.S=PP=S.S=PP=S.S=PP=S.
What is the InChIKey of CID 157122569?
The InChIKey is AIDLDTGXHJJJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N9O8.C32H42F3N9O8.C32H43N3O7.C26H33N9O7.C23H28N2O4.3P2S2/c1-32(2,3)53-29(50)22(13-14-23(46)41-21(28(49)52-5)8-6-7-15-38-4)42-26(47)18-9-11-20(12-10-18)45(30(51)33(34,35)36)17-19-16-39-25-24(40-19)27(48)44-31(37)43-25;1-31(2,3)52-28(49)21(12-13-22(45)40-20(27(48)51-4)7-5-6-14-36)41-25(46)17-8-10-19(11-9-17)44(29(50)32(33,34)35)16-18-15-38-24-23(39-18)26(47)43-30(37)42-24;1-32(2,3)42-30(38)27(17-18-28(36)34-26(29(37)40-5)16-10-11-19-33-4)35-31(39)41-20-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25;1-28-11-3-2-4-17(24(39)40)32-19(36)10-9-18(25(41)42)33-22(37)14-5-7-15(8-6-14)29-12-16-13-30-21-20(31-16)23(38)35-26(27)34-21;1-24-14-8-7-13-21(22(26)28-2)25-23(27)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20;3*3-1-2-4/h9-12,16,21-22,38H,6-8,13-15,17H2,1-5H3,(H,41,46)(H,42,47)(H3,37,39,43,44,48);8-11,15,20-21,30H,5-7,12-14,16,36-37H2,1-4H3,(H,38,42)(H,40,45)(H,41,46)(H,43,47);6-9,12-15,25-27,33H,10-11,16-20H2,1-5H3,(H,34,36)(H,35,39);5-8,13,17-18,28-29H,2-4,9-12H2,1H3,(H,32,36)(H,33,37)(H,39,40)(H,41,42)(H3,27,30,34,35,38);3-6,9-12,20-21,24H,7-8,13-15H2,1-2H3,(H,25,27);;;.
What are the key properties of CID 157122569?
CID 157122569 has a molecular weight of 3427.53 g/mol, XLogP of 15.14, 73 rotatable bonds, 24 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157122569 is sourced from PubChem (CID 157122569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).