cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid

C33H36N2O6 — CID 178196089

About cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178196089) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 178196089
• Molecular Formula: C33H36N2O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.26
• IUPAC Name: cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CC(OCc1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C33H36N2O6/c1-21(40-19-22-10-3-2-4-11-22)30(31(36)34-24-13-9-12-23(18-24)32(37)38)35-33(39)41-20-29-27-16-7-5-14-25(27)26-15-6-8-17-28(26)29/h2-8,10-11,14-17,21,23-24,29-30H,9,12-13,18-20H2,1H3,(H,34,36)(H,35,39)(H,37,38)/t21?,23-,24+,30?/m1/s1
• InChIKey: LPTLKIKGWQLMJG-QZOIOFRLSA-N
• XLogP: 5.26
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid (CID 178196089) is cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid is CC(OCc1ccccc1)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCC[C@@H](C(=O)O)C1.

What is the InChIKey of cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is LPTLKIKGWQLMJG-QZOIOFRLSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-21(40-19-22-10-3-2-4-11-22)30(31(36)34-24-13-9-12-23(18-24)32(37)38)35-33(39)41-20-29-27-16-7-5-14-25(27)26-15-6-8-17-28(26)29/h2-8,10-11,14-17,21,23-24,29-30H,9,12-13,18-20H2,1H3,(H,34,36)(H,35,39)(H,37,38)/t21?,23-,24+,30?/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid?

cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 556.66 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178196089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).