tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate

C45H63N7O10 — CID 10952980

About tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate

tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate (PubChem CID 10952980) has the molecular formula C45H63N7O10 and a molecular weight of 862.04 g/mol. Its IUPAC name is tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate
• PubChem CID: 10952980
• Molecular Formula: C45H63N7O10
• Molecular Weight: 862.04 g/mol
• Exact Mass: 861.46
• IUPAC Name: tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1cncn1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C45H63N7O10/c1-43(2,3)61-36(53)24-23-33(49-41(58)45(7,8)51-39(56)34(26-31-27-46-28-52(31)9)50-42(59)62-44(4,5)6)38(55)47-32(22-21-29-17-13-11-14-18-29)37(54)48-35(40(57)60-10)25-30-19-15-12-16-20-30/h11-20,27-28,32-35H,21-26H2,1-10H3,(H,47,55)(H,48,54)(H,49,58)(H,50,59)(H,51,56)/t32-,33+,34-,35-/m0/s1
• InChIKey: VMCKJLSAZLBXIL-SNSGHMKVSA-N
• XLogP: 3.38
• TPSA: 225.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.04
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate (CID 10952980) is tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1cncn1C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate?

The InChIKey is VMCKJLSAZLBXIL-SNSGHMKVSA-N. The full InChI is InChI=1S/C45H63N7O10/c1-43(2,3)61-36(53)24-23-33(49-41(58)45(7,8)51-39(56)34(26-31-27-46-28-52(31)9)50-42(59)62-44(4,5)6)38(55)47-32(22-21-29-17-13-11-14-18-29)37(54)48-35(40(57)60-10)25-30-19-15-12-16-20-30/h11-20,27-28,32-35H,21-26H2,1-10H3,(H,47,55)(H,48,54)(H,49,58)(H,50,59)(H,51,56)/t32-,33+,34-,35-/m0/s1.

What are the key properties of tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate?

tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate has a molecular weight of 862.04 g/mol, XLogP of 3.38, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 10952980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).