tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

C27H32BrN5O4 — CID 153286696

About tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 153286696) has the molecular formula C27H32BrN5O4 and a molecular weight of 570.49 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
• PubChem CID: 153286696
• Molecular Formula: C27H32BrN5O4
• Molecular Weight: 570.49 g/mol
• Exact Mass: 569.16
• IUPAC Name: tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
• SMILES: C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)NCc1cc2c(Br)cncc2[nH]1
• InChI: InChI=1S/C27H32BrN5O4/c1-16(24(34)30-12-19-11-20-21(28)13-29-14-22(20)32-19)31-25(35)23-10-18(17-8-6-5-7-9-17)15-33(23)26(36)37-27(2,3)4/h5-9,11,13-14,16,18,23,32H,10,12,15H2,1-4H3,(H,30,34)(H,31,35)/t16-,18-,23+/m0/s1
• InChIKey: KCAKTGTZFRMXGS-TXBYWVTISA-N
• XLogP: 4.24
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate (CID 153286696) is tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)NCc1cc2c(Br)cncc2[nH]1.

What is the InChIKey of tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?

The InChIKey is KCAKTGTZFRMXGS-TXBYWVTISA-N. The full InChI is InChI=1S/C27H32BrN5O4/c1-16(24(34)30-12-19-11-20-21(28)13-29-14-22(20)32-19)31-25(35)23-10-18(17-8-6-5-7-9-17)15-33(23)26(36)37-27(2,3)4/h5-9,11,13-14,16,18,23,32H,10,12,15H2,1-4H3,(H,30,34)(H,31,35)/t16-,18-,23+/m0/s1.

What are the key properties of tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate?

tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 570.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 153286696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).