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

C39H61N5O6 — CID 90956548

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

methyl (2S)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 90956548) has the molecular formula C39H61N5O6 and a molecular weight of 695.95 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
• PubChem CID: 90956548
• Molecular Formula: C39H61N5O6
• Molecular Weight: 695.95 g/mol
• Exact Mass: 695.46
• IUPAC Name: methyl (2S)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)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
• InChI: InChI=1S/C39H61N5O6/c1-25(2)32(42(9)37(48)33(39(6,7)8)41-35(46)30-19-14-15-21-43(30)26(3)4)23-27(5)36(47)44-22-16-20-31(44)34(45)40-29(38(49)50-10)24-28-17-12-11-13-18-28/h11-13,17-18,23,25-26,29-33H,14-16,19-22,24H2,1-10H3,(H,40,45)(H,41,46)/t29-,30?,31-,32+,33+/m0/s1
• InChIKey: GISVKJMNYWJSSP-CWCNLNPKSA-N
• XLogP: 4.10
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.95
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (CID 90956548) is methyl (2S)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for methyl (2S)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)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.

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

The InChIKey is GISVKJMNYWJSSP-CWCNLNPKSA-N. The full InChI is InChI=1S/C39H61N5O6/c1-25(2)32(42(9)37(48)33(39(6,7)8)41-35(46)30-19-14-15-21-43(30)26(3)4)23-27(5)36(47)44-22-16-20-31(44)34(45)40-29(38(49)50-10)24-28-17-12-11-13-18-28/h11-13,17-18,23,25-26,29-33H,14-16,19-22,24H2,1-10H3,(H,40,45)(H,41,46)/t29-,30?,31-,32+,33+/m0/s1.

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

methyl (2S)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 695.95 g/mol, XLogP of 4.10, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 90956548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).