methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate

C46H65N5O7 — CID 91466162

About methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate

methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 91466162) has the molecular formula C46H65N5O7 and a molecular weight of 800.05 g/mol. Its IUPAC name is methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate
• PubChem CID: 91466162
• Molecular Formula: C46H65N5O7
• Molecular Weight: 800.05 g/mol
• Exact Mass: 799.49
• IUPAC Name: methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C
• InChI: InChI=1S/C46H65N5O7/c1-29(2)38(49(9)44(56)40(46(6,7)8)48-42(54)36-19-14-15-25-50(36)30(3)4)27-31(5)43(55)51-26-16-20-37(51)41(53)47-35(45(57)58-10)28-32-21-23-34(24-22-32)39(52)33-17-12-11-13-18-33/h11-13,17-18,21-24,27,29-30,35-38,40H,14-16,19-20,25-26,28H2,1-10H3,(H,47,53)(H,48,54)/t35-,36+,37-,38+,40+/m0/s1
• InChIKey: OEIBHZGBRIMXRK-DDULHEFCSA-N
• XLogP: 5.33
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.05
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 91466162) is methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C.

What is the InChIKey of methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate?

The InChIKey is OEIBHZGBRIMXRK-DDULHEFCSA-N. The full InChI is InChI=1S/C46H65N5O7/c1-29(2)38(49(9)44(56)40(46(6,7)8)48-42(54)36-19-14-15-25-50(36)30(3)4)27-31(5)43(55)51-26-16-20-37(51)41(53)47-35(45(57)58-10)28-32-21-23-34(24-22-32)39(52)33-17-12-11-13-18-33/h11-13,17-18,21-24,27,29-30,35-38,40H,14-16,19-20,25-26,28H2,1-10H3,(H,47,53)(H,48,54)/t35-,36+,37-,38+,40+/m0/s1.

What are the key properties of methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate?

methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 800.05 g/mol, XLogP of 5.33, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 91466162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).