4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C51H57F3N14O6 — CID 171800063

About 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 171800063) has the molecular formula C51H57F3N14O6 and a molecular weight of 1019.10 g/mol. Its IUPAC name is 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 171800063
• Molecular Formula: C51H57F3N14O6
• Molecular Weight: 1019.10 g/mol
• Exact Mass: 1018.45
• IUPAC Name: 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CN(C(=O)CCN1CCN(C(O)c3ccc(N4CCC5(CC4)NC(=O)NC5=O)nc3)CC1)CC/C=C\2
• InChI: InChI=1S/C51H57F3N14O6/c52-51(53,54)35-13-17-56-38(26-35)60-46(71)32-9-7-31(8-10-32)43-42-44-33(28-58-45(42)55)4-1-2-18-67(30-40(69)59-36-5-3-6-37(27-36)68(44)63-43)41(70)14-19-64-22-24-66(25-23-64)47(72)34-11-12-39(57-29-34)65-20-15-50(16-21-65)48(73)61-49(74)62-50/h1,4,7-13,17,26,28-29,36-37,47,72H,2-3,5-6,14-16,18-25,27,30H2,(H2,55,58)(H,59,69)(H,56,60,71)(H2,61,62,73,74)/b4-1-/t36-,37-,47?/m1/s1
• InChIKey: QIKFWJAMGPUEJV-DKSOZMSCSA-N
• XLogP: 4.46
• TPSA: 249.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.10
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 171800063) is 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CN(C(=O)CCN1CCN(C(O)c3ccc(N4CCC5(CC4)NC(=O)NC5=O)nc3)CC1)CC/C=C\2.

What is the InChIKey of 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is QIKFWJAMGPUEJV-DKSOZMSCSA-N. The full InChI is InChI=1S/C51H57F3N14O6/c52-51(53,54)35-13-17-56-38(26-35)60-46(71)32-9-7-31(8-10-32)43-42-44-33(28-58-45(42)55)4-1-2-18-67(30-40(69)59-36-5-3-6-37(27-36)68(44)63-43)41(70)14-19-64-22-24-66(25-23-64)47(72)34-11-12-39(57-29-34)65-20-15-50(16-21-65)48(73)61-49(74)62-50/h1,4,7-13,17,26,28-29,36-37,47,72H,2-3,5-6,14-16,18-25,27,30H2,(H2,55,58)(H,59,69)(H,56,60,71)(H2,61,62,73,74)/b4-1-/t36-,37-,47?/m1/s1.

What are the key properties of 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1019.10 g/mol, XLogP of 4.46, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,6R,13E)-18-amino-10-[3-[4-[[6-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-pyridinyl]-hydroxymethyl]piperazin-1-yl]propanoyl]-8-oxo-1,7,10,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 171800063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).