trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid

C27H26N2O4 — CID 69240233

About trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid

trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 69240233) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
• PubChem CID: 69240233
• Molecular Formula: C27H26N2O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.19
• IUPAC Name: trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
• SMILES: C[C@@H](C(=O)Nc1ccc(-c2ccc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)nc2)cc1)c1ccccc1
• InChI: InChI=1S/C27H26N2O4/c1-17(18-6-3-2-4-7-18)26(31)29-21-13-10-19(11-14-21)20-12-15-24(28-16-20)25(30)22-8-5-9-23(22)27(32)33/h2-4,6-7,10-17,22-23H,5,8-9H2,1H3,(H,29,31)(H,32,33)/t17-,22+,23+/m1/s1
• InChIKey: OACOKGRGHMXGJO-VSDWSMLSSA-N
• XLogP: 5.17
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid (CID 69240233) is trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid is C[C@@H](C(=O)Nc1ccc(-c2ccc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)nc2)cc1)c1ccccc1.

What is the InChIKey of trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?

The InChIKey is OACOKGRGHMXGJO-VSDWSMLSSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17(18-6-3-2-4-7-18)26(31)29-21-13-10-19(11-14-21)20-12-15-24(28-16-20)25(30)22-8-5-9-23(22)27(32)33/h2-4,6-7,10-17,22-23H,5,8-9H2,1H3,(H,29,31)(H,32,33)/t17-,22+,23+/m1/s1.

What are the key properties of trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?

trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[5-[4-[[(2R)-2-phenylpropanoyl]amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 69240233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).