1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide

C68H86N10O8 — CID 88942634

About 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide

1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide (PubChem CID 88942634) has the molecular formula C68H86N10O8 and a molecular weight of 1171.50 g/mol. Its IUPAC name is 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide
• PubChem CID: 88942634
• Molecular Formula: C68H86N10O8
• Molecular Weight: 1171.50 g/mol
• Exact Mass: 1170.66
• IUPAC Name: 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)C2CCC(C(=O)N[C@H]3C[C@@H](C(=O)NC4c5ccccc5-c5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)CC2)CC1C(=O)NC1c2ccccc2-c2ccccc21)C1CCCCC1
• InChI: InChI=1S/C68H86N10O8/c1-39(69-3)61(79)73-57(41-19-7-5-8-20-41)67(85)77-37-45(35-55(77)65(83)75-59-51-27-15-11-23-47(51)48-24-12-16-28-52(48)59)71-63(81)43-31-33-44(34-32-43)64(82)72-46-36-56(66(84)76-60-53-29-17-13-25-49(53)50-26-14-18-30-54(50)60)78(38-46)68(86)58(42-21-9-6-10-22-42)74-62(80)40(2)70-4/h11-18,23-30,39-46,55-60,69-70H,5-10,19-22,31-38H2,1-4H3,(H,71,81)(H,72,82)(H,73,79)(H,74,80)(H,75,83)(H,76,84)/t39-,40-,43?,44?,45-,46-,55-,56?,57-,58-/m0/s1
• InChIKey: GLVVJEDAIJJLTC-ZOTUCPLYSA-N
• XLogP: 6.08
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.50
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide?

The IUPAC name of 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide (CID 88942634) is 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)C2CCC(C(=O)N[C@H]3C[C@@H](C(=O)NC4c5ccccc5-c5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)CC2)CC1C(=O)NC1c2ccccc2-c2ccccc21)C1CCCCC1.

What is the InChIKey of 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide?

The InChIKey is GLVVJEDAIJJLTC-ZOTUCPLYSA-N. The full InChI is InChI=1S/C68H86N10O8/c1-39(69-3)61(79)73-57(41-19-7-5-8-20-41)67(85)77-37-45(35-55(77)65(83)75-59-51-27-15-11-23-47(51)48-24-12-16-28-52(48)59)71-63(81)43-31-33-44(34-32-43)64(82)72-46-36-56(66(84)76-60-53-29-17-13-25-49(53)50-26-14-18-30-54(50)60)78(38-46)68(86)58(42-21-9-6-10-22-42)74-62(80)40(2)70-4/h11-18,23-30,39-46,55-60,69-70H,5-10,19-22,31-38H2,1-4H3,(H,71,81)(H,72,82)(H,73,79)(H,74,80)(H,75,83)(H,76,84)/t39-,40-,43?,44?,45-,46-,55-,56?,57-,58-/m0/s1.

What are the key properties of 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide?

1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide has a molecular weight of 1171.50 g/mol, XLogP of 6.08, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 88942634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).