(4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid

C45H68N4O12 — CID 54392132

About (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid

(4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid (PubChem CID 54392132) has the molecular formula C45H68N4O12 and a molecular weight of 857.05 g/mol. Its IUPAC name is (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid
• PubChem CID: 54392132
• Molecular Formula: C45H68N4O12
• Molecular Weight: 857.05 g/mol
• Exact Mass: 856.48
• IUPAC Name: (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid
• SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(C(=O)O)C(C)(C)C)C(=O)Oc1ccccc1
• InChI: InChI=1S/C45H68N4O12/c1-28(61-45(11,12)13)35(49-41(56)57-25-29-20-16-14-17-21-29)38(52)48-34(27-59-44(8,9)10)37(51)47-33(26-58-43(5,6)7)36(50)46-32(24-31(39(53)54)42(2,3)4)40(55)60-30-22-18-15-19-23-30/h14-23,28,31-35H,24-27H2,1-13H3,(H,46,50)(H,47,51)(H,48,52)(H,49,56)(H,53,54)/t28-,31?,32+,33+,34+,35+/m1/s1
• InChIKey: VHJRORZBBILWSG-WMLWDIGNSA-N
• XLogP: 5.31
• TPSA: 216.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.05
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid?

The IUPAC name of (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid (CID 54392132) is (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid.

What is the SMILES notation for (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid?

The canonical SMILES for (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid is C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(C(=O)O)C(C)(C)C)C(=O)Oc1ccccc1.

What is the InChIKey of (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid?

The InChIKey is VHJRORZBBILWSG-WMLWDIGNSA-N. The full InChI is InChI=1S/C45H68N4O12/c1-28(61-45(11,12)13)35(49-41(56)57-25-29-20-16-14-17-21-29)38(52)48-34(27-59-44(8,9)10)37(51)47-33(26-58-43(5,6)7)36(50)46-32(24-31(39(53)54)42(2,3)4)40(55)60-30-22-18-15-19-23-30/h14-23,28,31-35H,24-27H2,1-13H3,(H,46,50)(H,47,51)(H,48,52)(H,49,56)(H,53,54)/t28-,31?,32+,33+,34+,35+/m1/s1.

What are the key properties of (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid?

(4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid has a molecular weight of 857.05 g/mol, XLogP of 5.31, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid is sourced from PubChem (CID 54392132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).