cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid

C25H25N5O5 — CID 178198326

About cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178198326) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 178198326
• Molecular Formula: C25H25N5O5
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.19
• IUPAC Name: cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: O=C(Nc1n[nH]c(C(=O)N[C@@H]2CCC[C@H](C(=O)O)C2)n1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C25H25N5O5/c31-22(26-15-7-5-6-14(12-15)23(32)33)21-27-24(30-29-21)28-25(34)35-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,14-15,20H,5-7,12-13H2,(H,26,31)(H,32,33)(H2,27,28,29,30,34)/t14-,15+/m0/s1
• InChIKey: QGFIGKDNIOJBED-LSDHHAIUSA-N
• XLogP: 3.54
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 178198326) is cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(Nc1n[nH]c(C(=O)N[C@@H]2CCC[C@H](C(=O)O)C2)n1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is QGFIGKDNIOJBED-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H25N5O5/c31-22(26-15-7-5-6-14(12-15)23(32)33)21-27-24(30-29-21)28-25(34)35-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,14-15,20H,5-7,12-13H2,(H,26,31)(H,32,33)(H2,27,28,29,30,34)/t14-,15+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?

cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 475.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1H-1,2,4-triazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178198326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).