tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

C30H35N5O5 — CID 59266651

About tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59266651) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 59266651
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc2)cc1
• InChI: InChI=1S/C30H35N5O5/c1-20(36)34-17-5-7-24(34)27(37)32-23-14-11-21(12-15-23)9-10-22-13-16-26(31-19-22)33-28(38)25-8-6-18-35(25)29(39)40-30(2,3)4/h11-16,19,24-25H,5-8,17-18H2,1-4H3,(H,32,37)(H,31,33,38)/t24-,25-/m0/s1
• InChIKey: TVXFBDRNHQOLMN-DQEYMECFSA-N
• XLogP: 3.77
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (CID 59266651) is tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is TVXFBDRNHQOLMN-DQEYMECFSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-20(36)34-17-5-7-24(34)27(37)32-23-14-11-21(12-15-23)9-10-22-13-16-26(31-19-22)33-28(38)25-8-6-18-35(25)29(39)40-30(2,3)4/h11-16,19,24-25H,5-8,17-18H2,1-4H3,(H,32,37)(H,31,33,38)/t24-,25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59266651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).