trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C33H56N4O7Si — CID 68633099

About trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 68633099) has the molecular formula C33H56N4O7Si and a molecular weight of 648.92 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 68633099
• Molecular Formula: C33H56N4O7Si
• Molecular Weight: 648.92 g/mol
• Exact Mass: 648.39
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@H]1C=C)C1CC1
• InChI: InChI=1S/C33H56N4O7Si/c1-11-13-14-17-36(23-15-16-23)21-25(34-30(42)43-31(3,4)5)28(39)37-20-24(44-45(9,10)32(6,7)8)18-26(37)27(38)35-33(29(40)41)19-22(33)12-2/h11-12,22-26H,1-2,13-21H2,3-10H3,(H,34,42)(H,35,38)(H,40,41)/t22-,24-,25+,26+,33-/m1/s1
• InChIKey: HMJCLSYOOWRQDS-KGOWHDKZSA-N
• XLogP: 4.45
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.92
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 68633099) is trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@H]1C=C)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is HMJCLSYOOWRQDS-KGOWHDKZSA-N. The full InChI is InChI=1S/C33H56N4O7Si/c1-11-13-14-17-36(23-15-16-23)21-25(34-30(42)43-31(3,4)5)28(39)37-20-24(44-45(9,10)32(6,7)8)18-26(37)27(38)35-33(29(40)41)19-22(33)12-2/h11-12,22-26H,1-2,13-21H2,3-10H3,(H,34,42)(H,35,38)(H,40,41)/t22-,24-,25+,26+,33-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 648.92 g/mol, XLogP of 4.45, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 68633099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).