1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide

C62H86F2N8O10 — CID 58264227

About 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide

1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide (PubChem CID 58264227) has the molecular formula C62H86F2N8O10 and a molecular weight of 1141.41 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide
• PubChem CID: 58264227
• Molecular Formula: C62H86F2N8O10
• Molecular Weight: 1141.41 g/mol
• Exact Mass: 1140.64
• IUPAC Name: 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide
• SMILES: CC[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)C2CCC(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCOc5ccc(F)cc54)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C4CCCCC4)C3)CC2)C[C@H]1C(=O)N[C@@H]1CCOc2ccc(F)cc21)C1CCCCC1
• InChI: InChI=1S/C62H86F2N8O10/c1-5-35(2)56(74)70-55(38-14-10-7-11-15-38)62(80)72-34-44(31-51(72)60(78)69-49-25-27-82-54-23-21-42(64)29-47(49)54)67-58(76)40-18-16-39(17-19-40)57(75)66-43-30-50(59(77)68-48-24-26-81-53-22-20-41(63)28-46(48)53)71(33-43)61(79)45(32-52(73)36(3)65-4)37-12-8-6-9-13-37/h20-23,28-29,35-40,43-45,48-51,55,65H,5-19,24-27,30-34H2,1-4H3,(H,66,75)(H,67,76)(H,68,77)(H,69,78)(H,70,74)/t35-,36+,39?,40?,43+,44+,45+,48-,49-,50+,51+,55?/m1/s1
• InChIKey: IVWFSBAVRVQDJP-ZAMZHZKESA-N
• XLogP: 6.40
• TPSA: 233.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1141.41
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide?

The IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide (CID 58264227) is 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide is CC[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)C2CCC(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCOc5ccc(F)cc54)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C4CCCCC4)C3)CC2)C[C@H]1C(=O)N[C@@H]1CCOc2ccc(F)cc21)C1CCCCC1.

What is the InChIKey of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide?

The InChIKey is IVWFSBAVRVQDJP-ZAMZHZKESA-N. The full InChI is InChI=1S/C62H86F2N8O10/c1-5-35(2)56(74)70-55(38-14-10-7-11-15-38)62(80)72-34-44(31-51(72)60(78)69-49-25-27-82-54-23-21-42(64)29-47(49)54)67-58(76)40-18-16-39(17-19-40)57(75)66-43-30-50(59(77)68-48-24-26-81-53-22-20-41(63)28-46(48)53)71(33-43)61(79)45(32-52(73)36(3)65-4)37-12-8-6-9-13-37/h20-23,28-29,35-40,43-45,48-51,55,65H,5-19,24-27,30-34H2,1-4H3,(H,66,75)(H,67,76)(H,68,77)(H,69,78)(H,70,74)/t35-,36+,39?,40?,43+,44+,45+,48-,49-,50+,51+,55?/m1/s1.

What are the key properties of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide?

1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide has a molecular weight of 1141.41 g/mol, XLogP of 6.40, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 58264227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).