(4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C64H87F2N11O11 — CID 170155248

About (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

(4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 170155248) has the molecular formula C64H87F2N11O11 and a molecular weight of 1224.46 g/mol. Its IUPAC name is (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• PubChem CID: 170155248
• Molecular Formula: C64H87F2N11O11
• Molecular Weight: 1224.46 g/mol
• Exact Mass: 1223.66
• IUPAC Name: (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)N2CC(C(c3ccccc3)n3cc(NC(=O)c4n[nH]c5c4C[C@@H]4C(F)(F)[C@]4(C)C5)cn3)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C64H87F2N11O11/c1-41(67-3)59(80)72-56(43-14-6-4-7-15-43)62(83)76-39-46(33-52(76)60(81)71-50-20-12-18-42-13-10-11-19-48(42)50)69-54(78)21-23-84-25-27-86-29-31-88-32-30-87-28-26-85-24-22-55(79)75-37-45(38-75)58(44-16-8-5-9-17-44)77-40-47(36-68-77)70-61(82)57-49-34-53-63(2,64(53,65)66)35-51(49)73-74-57/h5,8-11,13,16-17,19,36,40-41,43,45-46,50,52-53,56,58,67H,4,6-7,12,14-15,18,20-35,37-39H2,1-3H3,(H,69,78)(H,70,82)(H,71,81)(H,72,80)(H,73,74)/t41?,46-,50+,52-,53-,56?,58?,63+/m0/s1
• InChIKey: QKOVHWSSOQDPRE-LGBPAHPRSA-N
• XLogP: 5.09
• TPSA: 261.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1224.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The IUPAC name of (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 170155248) is (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

What is the SMILES notation for (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The canonical SMILES for (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is CNC(C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)N2CC(C(c3ccccc3)n3cc(NC(=O)c4n[nH]c5c4C[C@@H]4C(F)(F)[C@]4(C)C5)cn3)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.

What is the InChIKey of (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The InChIKey is QKOVHWSSOQDPRE-LGBPAHPRSA-N. The full InChI is InChI=1S/C64H87F2N11O11/c1-41(67-3)59(80)72-56(43-14-6-4-7-15-43)62(83)76-39-46(33-52(76)60(81)71-50-20-12-18-42-13-10-11-19-48(42)50)69-54(78)21-23-84-25-27-86-29-31-88-32-30-87-28-26-85-24-22-55(79)75-37-45(38-75)58(44-16-8-5-9-17-44)77-40-47(36-68-77)70-61(82)57-49-34-53-63(2,64(53,65)66)35-51(49)73-74-57/h5,8-11,13,16-17,19,36,40-41,43,45-46,50,52-53,56,58,67H,4,6-7,12,14-15,18,20-35,37-39H2,1-3H3,(H,69,78)(H,70,82)(H,71,81)(H,72,80)(H,73,74)/t41?,46-,50+,52-,53-,56?,58?,63+/m0/s1.

What are the key properties of (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

(4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 1224.46 g/mol, XLogP of 5.09, 31 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR)-N-[1-[[1-[3-[2-[2-[2-[2-[3-[[(3S,5S)-1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 170155248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).