[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate

C37H45N5O10 — CID 67222212

About [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate

[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate (PubChem CID 67222212) has the molecular formula C37H45N5O10 and a molecular weight of 719.79 g/mol. Its IUPAC name is [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate
• PubChem CID: 67222212
• Molecular Formula: C37H45N5O10
• Molecular Weight: 719.79 g/mol
• Exact Mass: 719.32
• IUPAC Name: [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate
• SMILES: CC(=O)O[C@@H](C(=O)Nc1ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)[C@H]1OCCN(c2cccc(C(=O)N3CCCC3)c2)C1=O
• InChI: InChI=1S/C37H45N5O10/c1-23(43)50-29(30-33(46)41(17-18-49-30)28-12-10-11-24(20-28)32(45)40-15-8-9-16-40)31(44)39-27-14-13-25(21-38)26(19-27)22-42(34(47)51-36(2,3)4)35(48)52-37(5,6)7/h10-14,19-20,29-30H,8-9,15-18,22H2,1-7H3,(H,39,44)/t29-,30-/m1/s1
• InChIKey: PGZVIVLAGPZFFF-LOYHVIPDSA-N
• XLogP: 4.77
• TPSA: 184.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.79
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate?

The IUPAC name of [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate (CID 67222212) is [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate.

What is the SMILES notation for [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate?

The canonical SMILES for [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate is CC(=O)O[C@@H](C(=O)Nc1ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)[C@H]1OCCN(c2cccc(C(=O)N3CCCC3)c2)C1=O.

What is the InChIKey of [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate?

The InChIKey is PGZVIVLAGPZFFF-LOYHVIPDSA-N. The full InChI is InChI=1S/C37H45N5O10/c1-23(43)50-29(30-33(46)41(17-18-49-30)28-12-10-11-24(20-28)32(45)40-15-8-9-16-40)31(44)39-27-14-13-25(21-38)26(19-27)22-42(34(47)51-36(2,3)4)35(48)52-37(5,6)7/h10-14,19-20,29-30H,8-9,15-18,22H2,1-7H3,(H,39,44)/t29-,30-/m1/s1.

What are the key properties of [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate?

[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate has a molecular weight of 719.79 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate is sourced from PubChem (CID 67222212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).