acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide

C36H43FN4O10S — CID 166600162

About acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide

acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide (PubChem CID 166600162) has the molecular formula C36H43FN4O10S and a molecular weight of 742.82 g/mol. Its IUPAC name is acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
• PubChem CID: 166600162
• Molecular Formula: C36H43FN4O10S
• Molecular Weight: 742.82 g/mol
• Exact Mass: 742.27
• IUPAC Name: acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
• SMILES: CC(=O)O.CCCN1CC(=O)N[C@H]2CCN(C(=O)CNS(=O)(=O)c3ccc(F)c(C)c3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1=O
• InChI: InChI=1S/C34H39FN4O8S.C2H4O2/c1-4-13-39-20-32(40)37-28-12-14-38(33(41)18-36-48(43,44)26-9-10-27(35)22(2)15-26)19-31(28)46-21-23-6-5-7-25(16-23)47-30-17-24(34(39)42)8-11-29(30)45-3;1-2(3)4/h5-11,15-17,28,31,36H,4,12-14,18-21H2,1-3H3,(H,37,40);1H3,(H,3,4)/t28-,31-;/m0./s1
• InChIKey: ICHYMWSUJURKBY-PYSDPKQUSA-N
• XLogP: 3.47
• TPSA: 180.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.82
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?

The IUPAC name of acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide (CID 166600162) is acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide.

What is the SMILES notation for acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?

The canonical SMILES for acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide is CC(=O)O.CCCN1CC(=O)N[C@H]2CCN(C(=O)CNS(=O)(=O)c3ccc(F)c(C)c3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1=O.

What is the InChIKey of acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?

The InChIKey is ICHYMWSUJURKBY-PYSDPKQUSA-N. The full InChI is InChI=1S/C34H39FN4O8S.C2H4O2/c1-4-13-39-20-32(40)37-28-12-14-38(33(41)18-36-48(43,44)26-9-10-27(35)22(2)15-26)19-31(28)46-21-23-6-5-7-25(16-23)47-30-17-24(34(39)42)8-11-29(30)45-3;1-2(3)4/h5-11,15-17,28,31,36H,4,12-14,18-21H2,1-3H3,(H,37,40);1H3,(H,3,4)/t28-,31-;/m0./s1.

What are the key properties of acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide?

acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide has a molecular weight of 742.82 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-fluoro-N-[2-[(10S,15S)-24-methoxy-17,20-dioxo-19-propyl-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-12-yl]-2-oxoethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 166600162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).