trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid

C41H65F3N6O9 — CID 102368557

About trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 102368557) has the molecular formula C41H65F3N6O9 and a molecular weight of 843.00 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 102368557
• Molecular Formula: C41H65F3N6O9
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.48
• IUPAC Name: trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid
• SMILES: C[C@@H](CC(=O)N[C@H]1CCCC[C@@H]1C(=O)O)NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@@H]1NC(=O)C[C@@H](NC(=O)[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C41H65F3N6O9/c1-23(21-33(51)47-31-20-12-8-16-27(31)38(56)57)45-35(53)25-14-6-10-18-29(25)48-36(54)24-13-5-9-17-28(24)46-34(52)22-32(41(42,43)44)50-37(55)26-15-7-11-19-30(26)49-39(58)59-40(2,3)4/h23-32H,5-22H2,1-4H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,49,58)(H,50,55)(H,56,57)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m0/s1
• InChIKey: SQYMQQITADQKFS-HJFUZKHISA-N
• XLogP: 4.51
• TPSA: 221.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid (CID 102368557) is trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid is C[C@@H](CC(=O)N[C@H]1CCCC[C@@H]1C(=O)O)NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@@H]1NC(=O)C[C@@H](NC(=O)[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C)C(F)(F)F.

What is the InChIKey of trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is SQYMQQITADQKFS-HJFUZKHISA-N. The full InChI is InChI=1S/C41H65F3N6O9/c1-23(21-33(51)47-31-20-12-8-16-27(31)38(56)57)45-35(53)25-14-6-10-18-29(25)48-36(54)24-13-5-9-17-28(24)46-34(52)22-32(41(42,43)44)50-37(55)26-15-7-11-19-30(26)49-39(58)59-40(2,3)4/h23-32H,5-22H2,1-4H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,49,58)(H,50,55)(H,56,57)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m0/s1.

What are the key properties of trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid?

trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 843.00 g/mol, XLogP of 4.51, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102368557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).