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

C29H50N4O5 — CID 142813449

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

methyl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 142813449) has the molecular formula C29H50N4O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is methyl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 142813449
• Molecular Formula: C29H50N4O5
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.38
• IUPAC Name: methyl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C
• InChI: InChI=1S/C29H50N4O5/c1-18(2)24(17-21(7)27(35)33-16-12-14-23(33)29(37)38-9)31(8)28(36)25(19(3)4)30-26(34)22-13-10-11-15-32(22)20(5)6/h17-20,22-25H,10-16H2,1-9H3,(H,30,34)/b21-17+/t22?,23?,24-,25?/m1/s1
• InChIKey: WQSFDEFQQVWYTE-OSNVUZQMSA-N
• XLogP: 2.98
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.74
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 methyl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 142813449) is methyl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for methyl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C.

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

The InChIKey is WQSFDEFQQVWYTE-OSNVUZQMSA-N. The full InChI is InChI=1S/C29H50N4O5/c1-18(2)24(17-21(7)27(35)33-16-12-14-23(33)29(37)38-9)31(8)28(36)25(19(3)4)30-26(34)22-13-10-11-15-32(22)20(5)6/h17-20,22-25H,10-16H2,1-9H3,(H,30,34)/b21-17+/t22?,23?,24-,25?/m1/s1.

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

methyl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 534.74 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 142813449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).