tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate

C28H37N5O4 — CID 176761523

About tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate

tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 176761523) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
• PubChem CID: 176761523
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
• SMILES: C[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)OC(C)(C)C)C(=O)NC1CCc2nc(N)ccc21
• InChI: InChI=1S/C28H37N5O4/c1-17(25(34)32-22-12-11-21-20(22)10-13-24(29)31-21)30-26(35)23-16-19(18-8-6-5-7-9-18)14-15-33(23)27(36)37-28(2,3)4/h5-10,13,17,19,22-23H,11-12,14-16H2,1-4H3,(H2,29,31)(H,30,35)(H,32,34)/t17-,19-,22?,23+/m0/s1
• InChIKey: LZAAAESHBNFLRS-LIBPBJHKSA-N
• XLogP: 3.46
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate (CID 176761523) is tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate is C[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)OC(C)(C)C)C(=O)NC1CCc2nc(N)ccc21.

What is the InChIKey of tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

The InChIKey is LZAAAESHBNFLRS-LIBPBJHKSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-17(25(34)32-22-12-11-21-20(22)10-13-24(29)31-21)30-26(35)23-16-19(18-8-6-5-7-9-18)14-15-33(23)27(36)37-28(2,3)4/h5-10,13,17,19,22-23H,11-12,14-16H2,1-4H3,(H2,29,31)(H,30,35)(H,32,34)/t17-,19-,22?,23+/m0/s1.

What are the key properties of tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-2-[[(2S)-1-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 176761523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).