[(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate

C53H60FN13O8 — CID 175728445

About [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate

[(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate (PubChem CID 175728445) has the molecular formula C53H60FN13O8 and a molecular weight of 1026.14 g/mol. Its IUPAC name is [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate
• PubChem CID: 175728445
• Molecular Formula: C53H60FN13O8
• Molecular Weight: 1026.14 g/mol
• Exact Mass: 1025.47
• IUPAC Name: [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C(F)CNC(=O)O[C@@H](C)C(=O)N3CCC(n4c(=O)n(C)c5cnc6ccc(-c7ccc(C)nc7)nc6c54)CC3)CC2)cc1
• InChI: InChI=1S/C53H60FN13O8/c1-7-55-49(70)48-61-60-47(38-24-37(30(2)3)43(68)25-44(38)69)67(48)35-12-9-33(10-13-35)29-63-20-22-65(23-21-63)51(72)39(54)27-58-52(73)75-32(5)50(71)64-18-16-36(17-19-64)66-46-42(62(6)53(66)74)28-57-41-15-14-40(59-45(41)46)34-11-8-31(4)56-26-34/h8-15,24-26,28,30,32,36,39,68-69H,7,16-23,27,29H2,1-6H3,(H,55,70)(H,58,73)/t32-,39?/m0/s1
• InChIKey: VSZOZLNNWYYJMR-DKHGMYDOSA-N
• XLogP: 5.15
• TPSA: 248.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.14
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate?

The IUPAC name of [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate (CID 175728445) is [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate.

What is the SMILES notation for [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate?

The canonical SMILES for [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C(F)CNC(=O)O[C@@H](C)C(=O)N3CCC(n4c(=O)n(C)c5cnc6ccc(-c7ccc(C)nc7)nc6c54)CC3)CC2)cc1.

What is the InChIKey of [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate?

The InChIKey is VSZOZLNNWYYJMR-DKHGMYDOSA-N. The full InChI is InChI=1S/C53H60FN13O8/c1-7-55-49(70)48-61-60-47(38-24-37(30(2)3)43(68)25-44(38)69)67(48)35-12-9-33(10-13-35)29-63-20-22-65(23-21-63)51(72)39(54)27-58-52(73)75-32(5)50(71)64-18-16-36(17-19-64)66-46-42(62(6)53(66)74)28-57-41-15-14-40(59-45(41)46)34-11-8-31(4)56-26-34/h8-15,24-26,28,30,32,36,39,68-69H,7,16-23,27,29H2,1-6H3,(H,55,70)(H,58,73)/t32-,39?/m0/s1.

What are the key properties of [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate?

[(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate has a molecular weight of 1026.14 g/mol, XLogP of 5.15, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[3-methyl-8-(6-methyl-3-pyridinyl)-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-fluoro-3-oxopropyl]carbamate is sourced from PubChem (CID 175728445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).