benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate

C30H39N3O5 — CID 99867085

About benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate

benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate (PubChem CID 99867085) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate
• PubChem CID: 99867085
• Molecular Formula: C30H39N3O5
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.29
• IUPAC Name: benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate
• SMILES: CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@@H](C(=O)OCc2ccccc2)C[C@H]2CCNC[C@@H]21
• InChI: InChI=1S/C30H39N3O5/c1-3-37-29(35)25(15-14-22-10-6-4-7-11-22)32-21(2)28(34)33-26(18-24-16-17-31-19-27(24)33)30(36)38-20-23-12-8-5-9-13-23/h4-13,21,24-27,31-32H,3,14-20H2,1-2H3/t21-,24+,25+,26+,27-/m0/s1
• InChIKey: SKIBCOOCUAHQIG-CEISPFGFSA-N
• XLogP: 2.85
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate?

The IUPAC name of benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate (CID 99867085) is benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate.

What is the SMILES notation for benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate?

The canonical SMILES for benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate is CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@@H](C(=O)OCc2ccccc2)C[C@H]2CCNC[C@@H]21.

What is the InChIKey of benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate?

The InChIKey is SKIBCOOCUAHQIG-CEISPFGFSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-3-37-29(35)25(15-14-22-10-6-4-7-11-22)32-21(2)28(34)33-26(18-24-16-17-31-19-27(24)33)30(36)38-20-23-12-8-5-9-13-23/h4-13,21,24-27,31-32H,3,14-20H2,1-2H3/t21-,24+,25+,26+,27-/m0/s1.

What are the key properties of benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate?

benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 99867085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).