[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate

C29H36N4O7 — CID 5492089

About [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate

[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate (PubChem CID 5492089) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate.

Molecular Properties

• Compound Name: [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate
• PubChem CID: 5492089
• Molecular Formula: C29H36N4O7
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.26
• IUPAC Name: [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(=O)[C@H](Cc1ccccc1)NOC(=O)c1ccccc1
• InChI: InChI=1S/C29H36N4O7/c1-19(30-28(38)39-29(2,3)4)26(36)33-17-11-16-23(33)25(35)31-24(34)22(18-20-12-7-5-8-13-20)32-40-27(37)21-14-9-6-10-15-21/h5-10,12-15,19,22-23,32H,11,16-18H2,1-4H3,(H,30,38)(H,31,34,35)/t19-,22-,23-/m0/s1
• InChIKey: VOZJHWQXGBWDNZ-VJBMBRPKSA-N
• XLogP: 2.51
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate?

The IUPAC name of [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate (CID 5492089) is [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate.

What is the SMILES notation for [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate?

The canonical SMILES for [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(=O)[C@H](Cc1ccccc1)NOC(=O)c1ccccc1.

What is the InChIKey of [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate?

The InChIKey is VOZJHWQXGBWDNZ-VJBMBRPKSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-19(30-28(38)39-29(2,3)4)26(36)33-17-11-16-23(33)25(35)31-24(34)22(18-20-12-7-5-8-13-20)32-40-27(37)21-14-9-6-10-15-21/h5-10,12-15,19,22-23,32H,11,16-18H2,1-4H3,(H,30,38)(H,31,34,35)/t19-,22-,23-/m0/s1.

What are the key properties of [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate?

[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate has a molecular weight of 552.63 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate is sourced from PubChem (CID 5492089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).