tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

C35H49N3O8 — CID 131714416

About tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 131714416) has the molecular formula C35H49N3O8 and a molecular weight of 639.79 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 131714416
• Molecular Formula: C35H49N3O8
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.35
• IUPAC Name: tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)N(CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H49N3O8/c1-24(30(40)37-20-14-19-28(37)31(41)45-34(2,3)4)38(33(43)44-23-26-17-12-9-13-18-26)22-29(39)27(21-25-15-10-8-11-16-25)36-32(42)46-35(5,6)7/h8-13,15-18,24,27-29,39H,14,19-23H2,1-7H3,(H,36,42)/t24-,27-,28-,29?/m0/s1
• InChIKey: AXEZQVVDXVSUMY-JJFQKUCRSA-N
• XLogP: 4.84
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (CID 131714416) is tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is C[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)N(CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is AXEZQVVDXVSUMY-JJFQKUCRSA-N. The full InChI is InChI=1S/C35H49N3O8/c1-24(30(40)37-20-14-19-28(37)31(41)45-34(2,3)4)38(33(43)44-23-26-17-12-9-13-18-26)22-29(39)27(21-25-15-10-8-11-16-25)36-32(42)46-35(5,6)7/h8-13,15-18,24,27-29,39H,14,19-23H2,1-7H3,(H,36,42)/t24-,27-,28-,29?/m0/s1.

What are the key properties of tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 639.79 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 131714416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).