benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate

C32H43N3O6 — CID 58726613

About benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 58726613) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 58726613
• Molecular Formula: C32H43N3O6
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.32
• IUPAC Name: benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
• SMILES: CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H43N3O6/c1-6-32(5,34-30(39)41-31(2,3)4)29(38)33-25(20-19-23-14-9-7-10-15-23)27(36)35-21-13-18-26(35)28(37)40-22-24-16-11-8-12-17-24/h7-12,14-17,25-26H,6,13,18-22H2,1-5H3,(H,33,38)(H,34,39)/t25-,26+,32-/m0/s1
• InChIKey: ORJUQZQMBPHULR-BKQYKDOASA-N
• XLogP: 4.53
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate (CID 58726613) is benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate is CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate?

The InChIKey is ORJUQZQMBPHULR-BKQYKDOASA-N. The full InChI is InChI=1S/C32H43N3O6/c1-6-32(5,34-30(39)41-31(2,3)4)29(38)33-25(20-19-23-14-9-7-10-15-23)27(36)35-21-13-18-26(35)28(37)40-22-24-16-11-8-12-17-24/h7-12,14-17,25-26H,6,13,18-22H2,1-5H3,(H,33,38)(H,34,39)/t25-,26+,32-/m0/s1.

What are the key properties of benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate?

benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 565.71 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58726613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).