CID 159249970

C121H140F13N23O19S7 — CID 159249970

IUPAC—
SMILESCc1cccc(CC(=O)[C@@H]2CC=CCN2C(=O)Cn2cc(C(N)=O)c3cc(NC(=O)N4CCCC(F)(F)C4)ccc32)n1.Cc1cccc(CC(O)[C@@H]2C[C@@H](F)CN2)n1.Cc1cccc(CC(O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(NC(=O)N4CCCC(F)(F)C4)ccc32)n1.Cc1cccc(NC(=O)[C@@H]2CC=CCN2)n1.NC(=O)c1cn(CC(=O)O)c2ccc(CC(=O)N3CCCC(F)(F)C3)cc12.NC(=O)c1cn(CC(=O)O)c2ccc(CC(=O)N3CCCC(F)(F)C3)cc12.O=CC(F)(F)F.S.S.S=S.S=S=S
InChIInChI=1S/C30H32F2N6O4.C29H33F3N6O4.2C18H19F2N3O4.C12H17FN2O.C12H15N3O.C2HF3O.S3.S2.2H2S/c1-19-6-4-7-20(34-19)15-26(39)25-8-2-3-13-38(25)27(40)17-37-16-23(28(33)41)22-14-21(9-10-24(22)37)35-29(42)36-12-5-11-30(31,32)18-36;1-17-4-2-5-19(34-17)12-25(39)24-10-18(30)13-38(24)26(40)15-37-14-22(27(33)41)21-11-20(6-7-23(21)37)35-28(42)36-9-3-8-29(31,32)16-36;2*19-18(20)4-1-5-22(10-18)15(24)7-11-2-3-14-12(6-11)13(17(21)27)8-23(14)9-16(25)26;1-8-3-2-4-10(15-8)6-12(16)11-5-9(13)7-14-11;1-9-5-4-7-11(14-9)15-12(16)10-6-2-3-8-13-10;3-2(4,5)1-6;1-3-2;1-2;;/h2-4,6-7,9-10,14,16,25H,5,8,11-13,15,17-18H2,1H3,(H2,33,41)(H,35,42);2,4-7,11,14,18,24-25,39H,3,8-10,12-13,15-16H2,1H3,(H2,33,41)(H,35,42);2*2-3,6,8H,1,4-5,7,9-10H2,(H2,21,27)(H,25,26);2-4,9,11-12,14,16H,5-7H2,1H3;2-5,7,10,13H,6,8H2,1H3,(H,14,15,16);1H;;;2*1H2/t25-;18-,24+,25?;;;9-,11+,12?;10-;;;;;/m01..10...../s1
InChIKeyKVDZROWCJIAEIW-JYZLBYPBSA-N
MW2692.04 g/mol
LogP13.38
Rot. Bonds29

About CID 159249970

CID 159249970 (PubChem CID 159249970) has the molecular formula C121H140F13N23O19S7 and a molecular weight of 2692.04 g/mol.

Molecular Properties

Compound NameCID 159249970
PubChem CID159249970
Molecular FormulaC121H140F13N23O19S7
Molecular Weight2692.04 g/mol
Exact Mass2689.85
IUPAC Name—
SMILESCc1cccc(CC(=O)[C@@H]2CC=CCN2C(=O)Cn2cc(C(N)=O)c3cc(NC(=O)N4CCCC(F)(F)C4)ccc32)n1.Cc1cccc(CC(O)[C@@H]2C[C@@H](F)CN2)n1.Cc1cccc(CC(O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(NC(=O)N4CCCC(F)(F)C4)ccc32)n1.Cc1cccc(NC(=O)[C@@H]2CC=CCN2)n1.NC(=O)c1cn(CC(=O)O)c2ccc(CC(=O)N3CCCC(F)(F)C3)cc12.NC(=O)c1cn(CC(=O)O)c2ccc(CC(=O)N3CCCC(F)(F)C3)cc12.O=CC(F)(F)F.S.S.S=S.S=S=S
InChIInChI=1S/C30H32F2N6O4.C29H33F3N6O4.2C18H19F2N3O4.C12H17FN2O.C12H15N3O.C2HF3O.S3.S2.2H2S/c1-19-6-4-7-20(34-19)15-26(39)25-8-2-3-13-38(25)27(40)17-37-16-23(28(33)41)22-14-21(9-10-24(22)37)35-29(42)36-12-5-11-30(31,32)18-36;1-17-4-2-5-19(34-17)12-25(39)24-10-18(30)13-38(24)26(40)15-37-14-22(27(33)41)21-11-20(6-7-23(21)37)35-28(42)36-9-3-8-29(31,32)16-36;2*19-18(20)4-1-5-22(10-18)15(24)7-11-2-3-14-12(6-11)13(17(21)27)8-23(14)9-16(25)26;1-8-3-2-4-10(15-8)6-12(16)11-5-9(13)7-14-11;1-9-5-4-7-11(14-9)15-12(16)10-6-2-3-8-13-10;3-2(4,5)1-6;1-3-2;1-2;;/h2-4,6-7,9-10,14,16,25H,5,8,11-13,15,17-18H2,1H3,(H2,33,41)(H,35,42);2,4-7,11,14,18,24-25,39H,3,8-10,12-13,15-16H2,1H3,(H2,33,41)(H,35,42);2*2-3,6,8H,1,4-5,7,9-10H2,(H2,21,27)(H,25,26);2-4,9,11-12,14,16H,5-7H2,1H3;2-5,7,10,13H,6,8H2,1H3,(H,14,15,16);1H;;;2*1H2/t25-;18-,24+,25?;;;9-,11+,12?;10-;;;;;/m01..10...../s1
InChIKeyKVDZROWCJIAEIW-JYZLBYPBSA-N
XLogP13.38
TPSA591.92 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002692.04
LogP ≤ 513.38
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159249970?
The IUPAC name of CID 159249970 (CID 159249970) is not available.
What is the SMILES notation for CID 159249970?
The canonical SMILES for CID 159249970 is Cc1cccc(CC(=O)[C@@H]2CC=CCN2C(=O)Cn2cc(C(N)=O)c3cc(NC(=O)N4CCCC(F)(F)C4)ccc32)n1.Cc1cccc(CC(O)[C@@H]2C[C@@H](F)CN2)n1.Cc1cccc(CC(O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(NC(=O)N4CCCC(F)(F)C4)ccc32)n1.Cc1cccc(NC(=O)[C@@H]2CC=CCN2)n1.NC(=O)c1cn(CC(=O)O)c2ccc(CC(=O)N3CCCC(F)(F)C3)cc12.NC(=O)c1cn(CC(=O)O)c2ccc(CC(=O)N3CCCC(F)(F)C3)cc12.O=CC(F)(F)F.S.S.S=S.S=S=S.
What is the InChIKey of CID 159249970?
The InChIKey is KVDZROWCJIAEIW-JYZLBYPBSA-N. The full InChI is InChI=1S/C30H32F2N6O4.C29H33F3N6O4.2C18H19F2N3O4.C12H17FN2O.C12H15N3O.C2HF3O.S3.S2.2H2S/c1-19-6-4-7-20(34-19)15-26(39)25-8-2-3-13-38(25)27(40)17-37-16-23(28(33)41)22-14-21(9-10-24(22)37)35-29(42)36-12-5-11-30(31,32)18-36;1-17-4-2-5-19(34-17)12-25(39)24-10-18(30)13-38(24)26(40)15-37-14-22(27(33)41)21-11-20(6-7-23(21)37)35-28(42)36-9-3-8-29(31,32)16-36;2*19-18(20)4-1-5-22(10-18)15(24)7-11-2-3-14-12(6-11)13(17(21)27)8-23(14)9-16(25)26;1-8-3-2-4-10(15-8)6-12(16)11-5-9(13)7-14-11;1-9-5-4-7-11(14-9)15-12(16)10-6-2-3-8-13-10;3-2(4,5)1-6;1-3-2;1-2;;/h2-4,6-7,9-10,14,16,25H,5,8,11-13,15,17-18H2,1H3,(H2,33,41)(H,35,42);2,4-7,11,14,18,24-25,39H,3,8-10,12-13,15-16H2,1H3,(H2,33,41)(H,35,42);2*2-3,6,8H,1,4-5,7,9-10H2,(H2,21,27)(H,25,26);2-4,9,11-12,14,16H,5-7H2,1H3;2-5,7,10,13H,6,8H2,1H3,(H,14,15,16);1H;;;2*1H2/t25-;18-,24+,25?;;;9-,11+,12?;10-;;;;;/m01..10...../s1.
What are the key properties of CID 159249970?
CID 159249970 has a molecular weight of 2692.04 g/mol, XLogP of 13.38, 29 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159249970 is sourced from PubChem (CID 159249970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).