3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide

C30H30N6O4 — CID 167225723

About 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 167225723) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide
• PubChem CID: 167225723
• Molecular Formula: C30H30N6O4
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.23
• IUPAC Name: 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nccnc1N)c1cccccc(C#CCNC(=O)[C@H]2CCCO2)cc(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H30N6O4/c1-21(35-30(39)27-28(31)33-18-17-32-27)24-14-7-2-4-10-22(11-8-16-34-29(38)25-15-9-19-40-25)20-26(37)36(24)23-12-5-3-6-13-23/h2-7,10,12-14,17-18,20-21,25H,9,15-16,19H2,1H3,(H2,31,33)(H,34,38)(H,35,39)/b7-2+,10-4-,22-20-,24-14-/t21-,25+/m0/s1
• InChIKey: QNENTISSVZVUPJ-IGNTWLPASA-N
• XLogP: 2.47
• TPSA: 141.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide (CID 167225723) is 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nccnc1N)c1cccccc(C#CCNC(=O)[C@H]2CCCO2)cc(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide?

The InChIKey is QNENTISSVZVUPJ-IGNTWLPASA-N. The full InChI is InChI=1S/C30H30N6O4/c1-21(35-30(39)27-28(31)33-18-17-32-27)24-14-7-2-4-10-22(11-8-16-34-29(38)25-15-9-19-40-25)20-26(37)36(24)23-12-5-3-6-13-23/h2-7,10,12-14,17-18,20-21,25H,9,15-16,19H2,1H3,(H2,31,33)(H,34,38)(H,35,39)/b7-2+,10-4-,22-20-,24-14-/t21-,25+/m0/s1.

What are the key properties of 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide?

3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S)-1-[10-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-1-phenylazecin-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 167225723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).