methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate

C36H52N4O11 — CID 138628075

About methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate

methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 138628075) has the molecular formula C36H52N4O11 and a molecular weight of 716.83 g/mol. Its IUPAC name is methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate
• PubChem CID: 138628075
• Molecular Formula: C36H52N4O11
• Molecular Weight: 716.83 g/mol
• Exact Mass: 716.36
• IUPAC Name: methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate
• SMILES: COC(=O)[C@@H](NC(=O)C1(Cc2ccc(C)cc2)CCCN1C(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)OC(C)=O)[C@@H](C)OC(C)=O
• InChI: InChI=1S/C36H52N4O11/c1-21-13-15-26(16-14-21)20-36(33(46)37-29(32(45)48-9)23(3)50-25(5)42)17-11-19-40(36)30(43)27-12-10-18-39(27)31(44)28(22(2)49-24(4)41)38-34(47)51-35(6,7)8/h13-16,22-23,27-29H,10-12,17-20H2,1-9H3,(H,37,46)(H,38,47)/t22?,23-,27+,28?,29+,36?/m1/s1
• InChIKey: NCLJQAMLYCYVQK-CQUBZFRWSA-N
• XLogP: 2.34
• TPSA: 186.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.83
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
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 methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate?

The IUPAC name of methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate (CID 138628075) is methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate.

What is the SMILES notation for methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate?

The canonical SMILES for methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)C1(Cc2ccc(C)cc2)CCCN1C(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)OC(C)=O)[C@@H](C)OC(C)=O.

What is the InChIKey of methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate?

The InChIKey is NCLJQAMLYCYVQK-CQUBZFRWSA-N. The full InChI is InChI=1S/C36H52N4O11/c1-21-13-15-26(16-14-21)20-36(33(46)37-29(32(45)48-9)23(3)50-25(5)42)17-11-19-40(36)30(43)27-12-10-18-39(27)31(44)28(22(2)49-24(4)41)38-34(47)51-35(6,7)8/h13-16,22-23,27-29H,10-12,17-20H2,1-9H3,(H,37,46)(H,38,47)/t22?,23-,27+,28?,29+,36?/m1/s1.

What are the key properties of methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate?

methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 716.83 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 138628075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).