methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate

C28H48N4O5 — CID 121322217

About methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 121322217) has the molecular formula C28H48N4O5 and a molecular weight of 520.72 g/mol. Its IUPAC name is methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 121322217
• Molecular Formula: C28H48N4O5
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.36
• IUPAC Name: methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)(C)C
• InChI: InChI=1S/C28H48N4O5/c1-18(2)22(17-19(3)25(34)32-16-12-14-21(32)27(36)37-9)31(8)26(35)23(28(4,5)6)29-24(33)20-13-10-11-15-30(20)7/h17-18,20-23H,10-16H2,1-9H3,(H,29,33)/b19-17+/t20-,21+,22-,23?/m1/s1
• InChIKey: UOSDKQWBMIWVNT-SSSKYBMISA-N
• XLogP: 2.59
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (CID 121322217) is methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)(C)C.

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

The InChIKey is UOSDKQWBMIWVNT-SSSKYBMISA-N. The full InChI is InChI=1S/C28H48N4O5/c1-18(2)22(17-19(3)25(34)32-16-12-14-21(32)27(36)37-9)31(8)26(35)23(28(4,5)6)29-24(33)20-13-10-11-15-30(20)7/h17-18,20-23H,10-16H2,1-9H3,(H,29,33)/b19-17+/t20-,21+,22-,23?/m1/s1.

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

methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 520.72 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 121322217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).