CID 158839580

C₁₁₁H₁₃₃Cl₄F₄N₁₅O₂₁S₁₀ — CID 158839580

About CID 158839580

CID 158839580 (PubChem CID 158839580) has the molecular formula C₁₁₁H₁₃₃Cl₄F₄N₁₅O₂₁S₁₀ and a molecular weight of 2551.84 g/mol.

Molecular Properties

• Compound Name: CID 158839580
• PubChem CID: 158839580
• Molecular Formula: C₁₁₁H₁₃₃Cl₄F₄N₁₅O₂₁S₁₀
• Molecular Weight: 2551.84 g/mol
• Exact Mass: 2547.57
• IUPAC Name: —
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)cc12.CS(=O)(=O)Cl.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S
• InChI: InChI=1S/C34H34ClF2N5O5S.C21H29N3O5S.C20H27N3O3.C18H16ClF2NO.C17H21N3O5S.CH3ClO2S.ClH.S3.S2.H2S/c1-21(43)27-19-40(30-11-10-23(17-26(27)30)39-12-14-41(15-13-39)48(2,46)47)20-32(44)42-18-22(36)16-31(42)34(45)38-29-9-5-7-25(33(29)37)24-6-3-4-8-28(24)35;1-15(25)18-13-23(14-20(26)29-21(2,3)4)19-7-6-16(12-17(18)19)22-8-10-24(11-9-22)30(5,27)28;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-12(21)15-10-19(11-17(22)23)16-4-3-13(9-14(15)16)18-5-7-20(8-6-18)26(2,24)25;1-5(2,3)4;;1-3-2;1-2;/h3-11,17,19,22,31H,12-16,18,20H2,1-2H3,(H,38,45);6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;1-7,12,16,22H,8-10H2;3-4,9-10H,5-8,11H2,1-2H3,(H,22,23);1H3;1H;;;1H2/t22-,31+;;;12-,16+;;;;;;/m1..1....../s1
• InChIKey: MAJIFFHPLUHOOD-FHDDGMGMSA-N
• XLogP: 15.50
• TPSA: 427.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2551.84
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of CID 158839580?

The IUPAC name of CID 158839580 (CID 158839580) is not available.

What is the SMILES notation for CID 158839580?

The canonical SMILES for CID 158839580 is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)cc12.CS(=O)(=O)Cl.Cl.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.

What is the InChIKey of CID 158839580?

The InChIKey is MAJIFFHPLUHOOD-FHDDGMGMSA-N. The full InChI is InChI=1S/C34H34ClF2N5O5S.C21H29N3O5S.C20H27N3O3.C18H16ClF2NO.C17H21N3O5S.CH3ClO2S.ClH.S3.S2.H2S/c1-21(43)27-19-40(30-11-10-23(17-26(27)30)39-12-14-41(15-13-39)48(2,46)47)20-32(44)42-18-22(36)16-31(42)34(45)38-29-9-5-7-25(33(29)37)24-6-3-4-8-28(24)35;1-15(25)18-13-23(14-20(26)29-21(2,3)4)19-7-6-16(12-17(18)19)22-8-10-24(11-9-22)30(5,27)28;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-12(21)15-10-19(11-17(22)23)16-4-3-13(9-14(15)16)18-5-7-20(8-6-18)26(2,24)25;1-5(2,3)4;;1-3-2;1-2;/h3-11,17,19,22,31H,12-16,18,20H2,1-2H3,(H,38,45);6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;1-7,12,16,22H,8-10H2;3-4,9-10H,5-8,11H2,1-2H3,(H,22,23);1H3;1H;;;1H2/t22-,31+;;;12-,16+;;;;;;/m1..1....../s1.

What are the key properties of CID 158839580?

CID 158839580 has a molecular weight of 2551.84 g/mol, XLogP of 15.50, 26 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158839580 is sourced from PubChem (CID 158839580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158839580 — identifiers, structure, computed properties (public domain)

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