methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate

C48H69N5O7 — CID 90964733

About methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-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-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 90964733) has the molecular formula C48H69N5O7 and a molecular weight of 828.11 g/mol. Its IUPAC name is methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-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-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate
• PubChem CID: 90964733
• Molecular Formula: C48H69N5O7
• Molecular Weight: 828.11 g/mol
• Exact Mass: 827.52
• IUPAC Name: methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-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)C1CCCCN1C(C)C(C)C)C(C)(C)C
• InChI: InChI=1S/C48H69N5O7/c1-30(2)33(6)52-26-16-15-20-38(52)44(56)50-42(48(7,8)9)46(58)51(10)40(31(3)4)28-32(5)45(57)53-27-17-21-39(53)43(55)49-37(47(59)60-11)29-34-22-24-36(25-23-34)41(54)35-18-13-12-14-19-35/h12-14,18-19,22-25,28,30-31,33,37-40,42H,15-17,20-21,26-27,29H2,1-11H3,(H,49,55)(H,50,56)/t33?,37-,38?,39-,40+,42+/m0/s1
• InChIKey: RABIPRAQKWRNBX-PEIWVCBESA-N
• XLogP: 5.97
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.11
LogP ≤ 5	5.97
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-[[1-(3-methylbutan-2-yl)piperidine-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-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 90964733) is methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-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-[[1-(3-methylbutan-2-yl)piperidine-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-[[1-(3-methylbutan-2-yl)piperidine-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)C1CCCCN1C(C)C(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-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate?

The InChIKey is RABIPRAQKWRNBX-PEIWVCBESA-N. The full InChI is InChI=1S/C48H69N5O7/c1-30(2)33(6)52-26-16-15-20-38(52)44(56)50-42(48(7,8)9)46(58)51(10)40(31(3)4)28-32(5)45(57)53-27-17-21-39(53)43(55)49-37(47(59)60-11)29-34-22-24-36(25-23-34)41(54)35-18-13-12-14-19-35/h12-14,18-19,22-25,28,30-31,33,37-40,42H,15-17,20-21,26-27,29H2,1-11H3,(H,49,55)(H,50,56)/t33?,37-,38?,39-,40+,42+/m0/s1.

What are the key properties of methyl (2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-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-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 828.11 g/mol, XLogP of 5.97, 16 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-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 90964733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).