N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide

C51H56F3N11O9 — CID 171800409

About N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide

N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide (PubChem CID 171800409) has the molecular formula C51H56F3N11O9 and a molecular weight of 1024.07 g/mol. Its IUPAC name is N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide
• PubChem CID: 171800409
• Molecular Formula: C51H56F3N11O9
• Molecular Weight: 1024.07 g/mol
• Exact Mass: 1023.42
• IUPAC Name: N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCCOCCOCCC(=O)N2CCC/C=C/c3cnc(N)c4c(-c5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)nn(c34)[C@@H]3CCC[C@H](C3)NC(=O)C2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C51H56F3N11O9/c1-72-39-14-13-33(26-38(39)64-21-16-41(66)61-50(64)71)48(69)57-19-23-74-25-24-73-22-17-43(68)63-20-4-2-3-6-34-29-58-47(55)44-45(62-65(46(34)44)37-8-5-7-36(28-37)59-42(67)30-63)31-9-11-32(12-10-31)49(70)60-40-27-35(15-18-56-40)51(52,53)54/h3,6,9-15,18,26-27,29,36-37H,2,4-5,7-8,16-17,19-25,28,30H2,1H3,(H2,55,58)(H,57,69)(H,59,67)(H,56,60,70)(H,61,66,71)/b6-3+/t36-,37-/m1/s1
• InChIKey: ORXWVEKMEBRKOG-ADZDENSNSA-N
• XLogP: 5.89
• TPSA: 254.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.07
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide?

The IUPAC name of N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide (CID 171800409) is N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide.

What is the SMILES notation for N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide?

The canonical SMILES for N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide is COc1ccc(C(=O)NCCOCCOCCC(=O)N2CCC/C=C/c3cnc(N)c4c(-c5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)nn(c34)[C@@H]3CCC[C@H](C3)NC(=O)C2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide?

The InChIKey is ORXWVEKMEBRKOG-ADZDENSNSA-N. The full InChI is InChI=1S/C51H56F3N11O9/c1-72-39-14-13-33(26-38(39)64-21-16-41(66)61-50(64)71)48(69)57-19-23-74-25-24-73-22-17-43(68)63-20-4-2-3-6-34-29-58-47(55)44-45(62-65(46(34)44)37-8-5-7-36(28-37)59-42(67)30-63)31-9-11-32(12-10-31)49(70)60-40-27-35(15-18-56-40)51(52,53)54/h3,6,9-15,18,26-27,29,36-37H,2,4-5,7-8,16-17,19-25,28,30H2,1H3,(H2,55,58)(H,57,69)(H,59,67)(H,56,60,70)(H,61,66,71)/b6-3+/t36-,37-/m1/s1.

What are the key properties of N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide?

N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide has a molecular weight of 1024.07 g/mol, XLogP of 5.89, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[(2R,6R,14E)-19-amino-8-oxo-21-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1,7,10,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-10-yl]-3-oxopropoxy]ethoxy]ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide is sourced from PubChem (CID 171800409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).