cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid

C28H32N2O5 — CID 178198337

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

cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 178198337) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
• PubChem CID: 178198337
• Molecular Formula: C28H32N2O5
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.23
• IUPAC Name: cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
• SMILES: O=C(NC[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H32N2O5/c31-26(30-19-13-12-17(14-19)27(32)33)20-11-5-6-18(20)15-29-28(34)35-16-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-10,17-20,25H,5-6,11-16H2,(H,29,34)(H,30,31)(H,32,33)/t17-,18-,19+,20-/m0/s1
• InChIKey: SJAPXTSCJYPLBT-HAGHYFMRSA-N
• XLogP: 4.31
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid (CID 178198337) is cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid.

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

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

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

The InChIKey is SJAPXTSCJYPLBT-HAGHYFMRSA-N. The full InChI is InChI=1S/C28H32N2O5/c31-26(30-19-13-12-17(14-19)27(32)33)20-11-5-6-18(20)15-29-28(34)35-16-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-10,17-20,25H,5-6,11-16H2,(H,29,34)(H,30,31)(H,32,33)/t17-,18-,19+,20-/m0/s1.

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

cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 178198337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).