[5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate

C58H65F2N11O8 — CID 154585681

About [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate

[5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 154585681) has the molecular formula C58H65F2N11O8 and a molecular weight of 1082.22 g/mol. Its IUPAC name is [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 154585681
• Molecular Formula: C58H65F2N11O8
• Molecular Weight: 1082.22 g/mol
• Exact Mass: 1081.50
• IUPAC Name: [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3cnc(COC(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N)C4)cn3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C58H65F2N11O8/c1-33(63-5)54(73)67-51(58(2,3)4)56(75)70-29-37-24-43(21-17-36(37)25-47(70)55(74)66-46-14-8-11-34-10-6-7-13-44(34)46)77-31-39-27-65-40(28-64-39)32-78-57(76)69-23-9-12-41(30-69)71-52(61)49(53(62)72)50(68-71)35-15-19-42(20-16-35)79-48-22-18-38(59)26-45(48)60/h6-7,10,13,15-22,24,26-28,33,41,46-47,51,63H,8-9,11-12,14,23,25,29-32,61H2,1-5H3,(H2,62,72)(H,66,74)(H,67,73)/t33-,41+,46+,47-,51+/m0/s1
• InChIKey: PTEVOZUKHQQUNI-DLUJOBAXSA-N
• XLogP: 7.23
• TPSA: 251.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.22
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 154585681) is [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3cnc(COC(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N)C4)cn3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is PTEVOZUKHQQUNI-DLUJOBAXSA-N. The full InChI is InChI=1S/C58H65F2N11O8/c1-33(63-5)54(73)67-51(58(2,3)4)56(75)70-29-37-24-43(21-17-36(37)25-47(70)55(74)66-46-14-8-11-34-10-6-7-13-44(34)46)77-31-39-27-65-40(28-64-39)32-78-57(76)69-23-9-12-41(30-69)71-52(61)49(53(62)72)50(68-71)35-15-19-42(20-16-35)79-48-22-18-38(59)26-45(48)60/h6-7,10,13,15-22,24,26-28,33,41,46-47,51,63H,8-9,11-12,14,23,25,29-32,61H2,1-5H3,(H2,62,72)(H,66,74)(H,67,73)/t33-,41+,46+,47-,51+/m0/s1.

What are the key properties of [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

[5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 1082.22 g/mol, XLogP of 7.23, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154585681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).