CID 165031664

C123H151BF3N21NaO18S7 — CID 165031664

IUPAC—
SMILESC.C.C1=C(c2cccc3scnc23)NCCC1.CC(=O)C(=O)Nc1cnc(NC(=O)OC(C)(C)C)c(C)c1.CC(C)(C)OC(=O)N1CCCC=C1OS(C)(=O)=O.CC(C)(C)OC(=O)N1CCCC=C1c1cccc2scnc12.Cc1cc(NC(=O)C(=O)N2CCCCC2c2cccc3scnc23)cnc1N.Cc1cc(NC(=O)C(=O)N2CCCCC2c2cccc3scnc23)cnc1NC(=O)OC(C)(C)C.Cc1cccc2scnc12.O=CC(F)(F)F.[B].[H-].[Na+].c1cc(C2CCCCN2)c2ncsc2c1
InChIInChI=1S/C25H29N5O4S.C20H21N5O2S.C17H20N2O2S.C14H19N3O4.C12H14N2S.C12H12N2S.C11H19NO5S.C8H7NS.C2HF3O.2CH4.B.Na.H/c1-15-12-16(13-26-21(15)29-24(33)34-25(2,3)4)28-22(31)23(32)30-11-6-5-9-18(30)17-8-7-10-19-20(17)27-14-35-19;1-12-9-13(10-22-18(12)21)24-19(26)20(27)25-8-3-2-6-15(25)14-5-4-7-16-17(14)23-11-28-16;1-17(2,3)21-16(20)19-10-5-4-8-13(19)12-7-6-9-14-15(12)18-11-22-14;1-8-6-10(16-12(19)9(2)18)7-15-11(8)17-13(20)21-14(3,4)5;2*1-2-7-13-10(5-1)9-4-3-6-11-12(9)14-8-15-11;1-11(2,3)16-10(13)12-8-6-5-7-9(12)17-18(4,14)15;1-6-3-2-4-7-8(6)9-5-10-7;3-2(4,5)1-6;;;;;/h7-8,10,12-14,18H,5-6,9,11H2,1-4H3,(H,28,31)(H,26,29,33);4-5,7,9-11,15H,2-3,6,8H2,1H3,(H2,21,22)(H,24,26);6-9,11H,4-5,10H2,1-3H3;6-7H,1-5H3,(H,16,19)(H,15,17,20);3-4,6,8,10,13H,1-2,5,7H2;3-6,8,13H,1-2,7H2;7H,5-6,8H2,1-4H3;2-5H,1H3;1H;2*1H4;;;/q;;;;;;;;;;;;+1;-1
InChIKeyZISVHMQKKQGYQT-UHFFFAOYSA-N
MW2526.95 g/mol
LogP24.57
Rot. Bonds13

About CID 165031664

CID 165031664 (PubChem CID 165031664) has the molecular formula C123H151BF3N21NaO18S7 and a molecular weight of 2526.95 g/mol.

Molecular Properties

Compound NameCID 165031664
PubChem CID165031664
Molecular FormulaC123H151BF3N21NaO18S7
Molecular Weight2526.95 g/mol
Exact Mass2524.95
IUPAC Name—
SMILESC.C.C1=C(c2cccc3scnc23)NCCC1.CC(=O)C(=O)Nc1cnc(NC(=O)OC(C)(C)C)c(C)c1.CC(C)(C)OC(=O)N1CCCC=C1OS(C)(=O)=O.CC(C)(C)OC(=O)N1CCCC=C1c1cccc2scnc12.Cc1cc(NC(=O)C(=O)N2CCCCC2c2cccc3scnc23)cnc1N.Cc1cc(NC(=O)C(=O)N2CCCCC2c2cccc3scnc23)cnc1NC(=O)OC(C)(C)C.Cc1cccc2scnc12.O=CC(F)(F)F.[B].[H-].[Na+].c1cc(C2CCCCN2)c2ncsc2c1
InChIInChI=1S/C25H29N5O4S.C20H21N5O2S.C17H20N2O2S.C14H19N3O4.C12H14N2S.C12H12N2S.C11H19NO5S.C8H7NS.C2HF3O.2CH4.B.Na.H/c1-15-12-16(13-26-21(15)29-24(33)34-25(2,3)4)28-22(31)23(32)30-11-6-5-9-18(30)17-8-7-10-19-20(17)27-14-35-19;1-12-9-13(10-22-18(12)21)24-19(26)20(27)25-8-3-2-6-15(25)14-5-4-7-16-17(14)23-11-28-16;1-17(2,3)21-16(20)19-10-5-4-8-13(19)12-7-6-9-14-15(12)18-11-22-14;1-8-6-10(16-12(19)9(2)18)7-15-11(8)17-13(20)21-14(3,4)5;2*1-2-7-13-10(5-1)9-4-3-6-11-12(9)14-8-15-11;1-11(2,3)16-10(13)12-8-6-5-7-9(12)17-18(4,14)15;1-6-3-2-4-7-8(6)9-5-10-7;3-2(4,5)1-6;;;;;/h7-8,10,12-14,18H,5-6,9,11H2,1-4H3,(H,28,31)(H,26,29,33);4-5,7,9-11,15H,2-3,6,8H2,1H3,(H2,21,22)(H,24,26);6-9,11H,4-5,10H2,1-3H3;6-7H,1-5H3,(H,16,19)(H,15,17,20);3-4,6,8,10,13H,1-2,5,7H2;3-6,8,13H,1-2,7H2;7H,5-6,8H2,1-4H3;2-5H,1H3;1H;2*1H4;;;/q;;;;;;;;;;;;+1;-1
InChIKeyZISVHMQKKQGYQT-UHFFFAOYSA-N
XLogP24.57
TPSA507.26 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds13
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002526.95
LogP ≤ 524.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze CID 165031664 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 165031664?
The IUPAC name of CID 165031664 (CID 165031664) is not available.
What is the SMILES notation for CID 165031664?
The canonical SMILES for CID 165031664 is C.C.C1=C(c2cccc3scnc23)NCCC1.CC(=O)C(=O)Nc1cnc(NC(=O)OC(C)(C)C)c(C)c1.CC(C)(C)OC(=O)N1CCCC=C1OS(C)(=O)=O.CC(C)(C)OC(=O)N1CCCC=C1c1cccc2scnc12.Cc1cc(NC(=O)C(=O)N2CCCCC2c2cccc3scnc23)cnc1N.Cc1cc(NC(=O)C(=O)N2CCCCC2c2cccc3scnc23)cnc1NC(=O)OC(C)(C)C.Cc1cccc2scnc12.O=CC(F)(F)F.[B].[H-].[Na+].c1cc(C2CCCCN2)c2ncsc2c1.
What is the InChIKey of CID 165031664?
The InChIKey is ZISVHMQKKQGYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S.C20H21N5O2S.C17H20N2O2S.C14H19N3O4.C12H14N2S.C12H12N2S.C11H19NO5S.C8H7NS.C2HF3O.2CH4.B.Na.H/c1-15-12-16(13-26-21(15)29-24(33)34-25(2,3)4)28-22(31)23(32)30-11-6-5-9-18(30)17-8-7-10-19-20(17)27-14-35-19;1-12-9-13(10-22-18(12)21)24-19(26)20(27)25-8-3-2-6-15(25)14-5-4-7-16-17(14)23-11-28-16;1-17(2,3)21-16(20)19-10-5-4-8-13(19)12-7-6-9-14-15(12)18-11-22-14;1-8-6-10(16-12(19)9(2)18)7-15-11(8)17-13(20)21-14(3,4)5;2*1-2-7-13-10(5-1)9-4-3-6-11-12(9)14-8-15-11;1-11(2,3)16-10(13)12-8-6-5-7-9(12)17-18(4,14)15;1-6-3-2-4-7-8(6)9-5-10-7;3-2(4,5)1-6;;;;;/h7-8,10,12-14,18H,5-6,9,11H2,1-4H3,(H,28,31)(H,26,29,33);4-5,7,9-11,15H,2-3,6,8H2,1H3,(H2,21,22)(H,24,26);6-9,11H,4-5,10H2,1-3H3;6-7H,1-5H3,(H,16,19)(H,15,17,20);3-4,6,8,10,13H,1-2,5,7H2;3-6,8,13H,1-2,7H2;7H,5-6,8H2,1-4H3;2-5H,1H3;1H;2*1H4;;;/q;;;;;;;;;;;;+1;-1.
What are the key properties of CID 165031664?
CID 165031664 has a molecular weight of 2526.95 g/mol, XLogP of 24.57, 13 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165031664 is sourced from PubChem (CID 165031664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).