2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate

C61H75F2N9O11 — CID 154585680

About 2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate

2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 154585680) has the molecular formula C61H75F2N9O11 and a molecular weight of 1148.32 g/mol. Its IUPAC name is 2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 154585680
• Molecular Formula: C61H75F2N9O11
• Molecular Weight: 1148.32 g/mol
• Exact Mass: 1147.56
• IUPAC Name: 2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOC(=O)N3CCC[C@@H](n4nc(-c5ccc(Oc6ccc(F)cc6F)cc5)c(C(N)=O)c4N)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C61H75F2N9O11/c1-36(69(8)58(77)83-61(5,6)7)55(74)67-52(60(2,3)4)57(76)71-34-40-31-44(24-20-39(40)32-48(71)56(75)66-47-17-11-14-37-13-9-10-16-45(37)47)80-29-27-79-28-30-81-59(78)70-26-12-15-42(35-70)72-53(64)50(54(65)73)51(68-72)38-18-22-43(23-19-38)82-49-25-21-41(62)33-46(49)63/h9-10,13,16,18-25,31,33,36,42,47-48,52H,11-12,14-15,17,26-30,32,34-35,64H2,1-8H3,(H2,65,73)(H,66,75)(H,67,74)/t36-,42+,47+,48-,52+/m0/s1
• InChIKey: RIIIDHHPEOXAJQ-XPEMZYQXSA-N
• XLogP: 8.40
• TPSA: 252.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.32
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
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 2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of 2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 154585680) is 2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for 2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate is C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOC(=O)N3CCC[C@@H](n4nc(-c5ccc(Oc6ccc(F)cc6F)cc5)c(C(N)=O)c4N)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C.

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

The InChIKey is RIIIDHHPEOXAJQ-XPEMZYQXSA-N. The full InChI is InChI=1S/C61H75F2N9O11/c1-36(69(8)58(77)83-61(5,6)7)55(74)67-52(60(2,3)4)57(76)71-34-40-31-44(24-20-39(40)32-48(71)56(75)66-47-17-11-14-37-13-9-10-16-45(37)47)80-29-27-79-28-30-81-59(78)70-26-12-15-42(35-70)72-53(64)50(54(65)73)51(68-72)38-18-22-43(23-19-38)82-49-25-21-41(62)33-46(49)63/h9-10,13,16,18-25,31,33,36,42,47-48,52H,11-12,14-15,17,26-30,32,34-35,64H2,1-8H3,(H2,65,73)(H,66,75)(H,67,74)/t36-,42+,47+,48-,52+/m0/s1.

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

2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 1148.32 g/mol, XLogP of 8.40, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154585680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).