11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one

C33H53N5O4 — CID 144606778

About 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one

11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one (PubChem CID 144606778) has the molecular formula C33H53N5O4 and a molecular weight of 583.82 g/mol. Its IUPAC name is 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one.

Molecular Properties

• Compound Name: 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one
• PubChem CID: 144606778
• Molecular Formula: C33H53N5O4
• Molecular Weight: 583.82 g/mol
• Exact Mass: 583.41
• IUPAC Name: 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one
• SMILES: C=C(C1CCCN1C(=O)C(N)C(C)N)N1CCCC1(CCCCCC(CC(=O)C(N)C(C)O)c1ccccc1)C(C)=O
• InChI: InChI=1S/C33H53N5O4/c1-22(34)30(35)32(42)37-19-11-16-28(37)23(2)38-20-12-18-33(38,25(4)40)17-10-6-9-15-27(26-13-7-5-8-14-26)21-29(41)31(36)24(3)39/h5,7-8,13-14,22,24,27-28,30-31,39H,2,6,9-12,15-21,34-36H2,1,3-4H3
• InChIKey: XCIVBUNOYHNFRY-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 155.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.82
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one?

The IUPAC name of 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one (CID 144606778) is 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one.

What is the SMILES notation for 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one?

The canonical SMILES for 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one is C=C(C1CCCN1C(=O)C(N)C(C)N)N1CCCC1(CCCCCC(CC(=O)C(N)C(C)O)c1ccccc1)C(C)=O.

What is the InChIKey of 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one?

The InChIKey is XCIVBUNOYHNFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N5O4/c1-22(34)30(35)32(42)37-19-11-16-28(37)23(2)38-20-12-18-33(38,25(4)40)17-10-6-9-15-27(26-13-7-5-8-14-26)21-29(41)31(36)24(3)39/h5,7-8,13-14,22,24,27-28,30-31,39H,2,6,9-12,15-21,34-36H2,1,3-4H3.

What are the key properties of 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one?

11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one has a molecular weight of 583.82 g/mol, XLogP of 2.99, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-acetyl-1-[1-[1-(2,3-diaminobutanoyl)pyrrolidin-2-yl]ethenyl]pyrrolidin-2-yl]-3-amino-2-hydroxy-6-phenylundecan-4-one is sourced from PubChem (CID 144606778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).