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

C42H68N4O5 — CID 59721789

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

1-phenyldecyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 59721789) has the molecular formula C42H68N4O5 and a molecular weight of 709.03 g/mol. Its IUPAC name is 1-phenyldecyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 1-phenyldecyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 59721789
• Molecular Formula: C42H68N4O5
• Molecular Weight: 709.03 g/mol
• Exact Mass: 708.52
• IUPAC Name: 1-phenyldecyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
• SMILES: CCCCCCCCCC(OC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C)c1ccccc1
• InChI: InChI=1S/C42H68N4O5/c1-9-10-11-12-13-14-18-26-37(33-22-16-15-17-23-33)51-42(50)35-25-21-28-46(35)40(48)32(6)29-36(30(2)3)45(8)41(49)38(31(4)5)43-39(47)34-24-19-20-27-44(34)7/h15-17,22-23,29-31,34-38H,9-14,18-21,24-28H2,1-8H3,(H,43,47)/b32-29+/t34-,35+,36-,37?,38+/m1/s1
• InChIKey: SYKVEXQCFADSBQ-BHQKJVQGSA-N
• XLogP: 7.46
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.03
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-phenyldecyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate (CID 59721789) is 1-phenyldecyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for 1-phenyldecyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is CCCCCCCCCC(OC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C)c1ccccc1.

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

The InChIKey is SYKVEXQCFADSBQ-BHQKJVQGSA-N. The full InChI is InChI=1S/C42H68N4O5/c1-9-10-11-12-13-14-18-26-37(33-22-16-15-17-23-33)51-42(50)35-25-21-28-46(35)40(48)32(6)29-36(30(2)3)45(8)41(49)38(31(4)5)43-39(47)34-24-19-20-27-44(34)7/h15-17,22-23,29-31,34-38H,9-14,18-21,24-28H2,1-8H3,(H,43,47)/b32-29+/t34-,35+,36-,37?,38+/m1/s1.

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

1-phenyldecyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 709.03 g/mol, XLogP of 7.46, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyldecyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59721789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).