(3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide

C27H38N6O6 — CID 167356630

About (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356630) has the molecular formula C27H38N6O6 and a molecular weight of 542.64 g/mol. Its IUPAC name is (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167356630
• Molecular Formula: C27H38N6O6
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.29
• IUPAC Name: (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCC(=O)N1CCN(C(=O)c2ccc(C(=O)N3C[C@@H](C(N)=O)[C@H](C(N)=O)C3)cc2)CC1C(=O)NCC
• InChI: InChI=1S/C27H38N6O6/c1-3-5-6-7-22(34)33-13-12-31(16-21(33)25(37)30-4-2)26(38)17-8-10-18(11-9-17)27(39)32-14-19(23(28)35)20(15-32)24(29)36/h8-11,19-21H,3-7,12-16H2,1-2H3,(H2,28,35)(H2,29,36)(H,30,37)/t19-,20-,21?/m1/s1
• InChIKey: PIEMASANWWBKHJ-OSBQEZSISA-N
• XLogP: -0.29
• TPSA: 176.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide (CID 167356630) is (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide.

What is the SMILES notation for (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide is CCCCCC(=O)N1CCN(C(=O)c2ccc(C(=O)N3C[C@@H](C(N)=O)[C@H](C(N)=O)C3)cc2)CC1C(=O)NCC.

What is the InChIKey of (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

The InChIKey is PIEMASANWWBKHJ-OSBQEZSISA-N. The full InChI is InChI=1S/C27H38N6O6/c1-3-5-6-7-22(34)33-13-12-31(16-21(33)25(37)30-4-2)26(38)17-8-10-18(11-9-17)27(39)32-14-19(23(28)35)20(15-32)24(29)36/h8-11,19-21H,3-7,12-16H2,1-2H3,(H2,28,35)(H2,29,36)(H,30,37)/t19-,20-,21?/m1/s1.

What are the key properties of (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

(3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 542.64 g/mol, XLogP of -0.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-hexanoylpiperazine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).