(4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C42H51N5O9 — CID 132993167

About (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

(4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 132993167) has the molecular formula C42H51N5O9 and a molecular weight of 769.90 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 132993167
• Molecular Formula: C42H51N5O9
• Molecular Weight: 769.90 g/mol
• Exact Mass: 769.37
• IUPAC Name: (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C42H51N5O9/c1-27(2)35(43-37(48)36(44-41(52)56-42(3,4)5)34(29-14-8-6-9-15-29)30-16-10-7-11-17-30)39(50)45-24-12-18-32(45)38(49)46-25-13-19-33(46)40(51)55-26-28-20-22-31(23-21-28)47(53)54/h6-11,14-17,20-23,27,32-36H,12-13,18-19,24-26H2,1-5H3,(H,43,48)(H,44,52)/t32-,33-,35-,36-/m0/s1
• InChIKey: HUIJVFRRORIUBI-IZVAWUQISA-N
• XLogP: 5.49
• TPSA: 177.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.90
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 132993167) is (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CC(C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is HUIJVFRRORIUBI-IZVAWUQISA-N. The full InChI is InChI=1S/C42H51N5O9/c1-27(2)35(43-37(48)36(44-41(52)56-42(3,4)5)34(29-14-8-6-9-15-29)30-16-10-7-11-17-30)39(50)45-24-12-18-32(45)38(49)46-25-13-19-33(46)40(51)55-26-28-20-22-31(23-21-28)47(53)54/h6-11,14-17,20-23,27,32-36H,12-13,18-19,24-26H2,1-5H3,(H,43,48)(H,44,52)/t32-,33-,35-,36-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

(4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 769.90 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 132993167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).