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

C30H50N4O5 — CID 121322238

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

cyclopropylmethyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 121322238) has the molecular formula C30H50N4O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is cyclopropylmethyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: cyclopropylmethyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 121322238
• Molecular Formula: C30H50N4O5
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.38
• IUPAC Name: cyclopropylmethyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OCC1CC1
• InChI: InChI=1S/C30H50N4O5/c1-19(2)25(17-21(5)28(36)34-16-10-12-24(34)30(38)39-18-22-13-14-22)33(7)29(37)26(20(3)4)31-27(35)23-11-8-9-15-32(23)6/h17,19-20,22-26H,8-16,18H2,1-7H3,(H,31,35)/b21-17+/t23-,24+,25-,26?/m1/s1
• InChIKey: IGDCFHWTEZKIQC-DFIBFHHLSA-N
• XLogP: 2.98
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	2.98
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 cyclopropylmethyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

The IUPAC name of cyclopropylmethyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 121322238) is cyclopropylmethyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for cyclopropylmethyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OCC1CC1.

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

The InChIKey is IGDCFHWTEZKIQC-DFIBFHHLSA-N. The full InChI is InChI=1S/C30H50N4O5/c1-19(2)25(17-21(5)28(36)34-16-10-12-24(34)30(38)39-18-22-13-14-22)33(7)29(37)26(20(3)4)31-27(35)23-11-8-9-15-32(23)6/h17,19-20,22-26H,8-16,18H2,1-7H3,(H,31,35)/b21-17+/t23-,24+,25-,26?/m1/s1.

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

cyclopropylmethyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 546.75 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 121322238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).