1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C32H52N4O7 — CID 163132270

About 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 163132270) has the molecular formula C32H52N4O7 and a molecular weight of 604.79 g/mol. Its IUPAC name is 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 163132270
• Molecular Formula: C32H52N4O7
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.38
• IUPAC Name: 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCCC(NC)C(O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)C(CC(C)C)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C32H52N4O7/c1-6-7-8-9-10-12-24(33-4)28(38)29(39)34-25(20-22-14-16-23(37)17-15-22)30(40)35(5)27(19-21(2)3)31(41)36-18-11-13-26(36)32(42)43/h14-17,21,24-28,33,37-38H,6-13,18-20H2,1-5H3,(H,34,39)(H,42,43)
• InChIKey: GPDYVBKEQKRQEM-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 159.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 163132270) is 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CCCCCCCC(NC)C(O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)C(CC(C)C)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GPDYVBKEQKRQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N4O7/c1-6-7-8-9-10-12-24(33-4)28(38)29(39)34-25(20-22-14-16-23(37)17-15-22)30(40)35(5)27(19-21(2)3)31(41)36-18-11-13-26(36)32(42)43/h14-17,21,24-28,33,37-38H,6-13,18-20H2,1-5H3,(H,34,39)(H,42,43).

What are the key properties of 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 604.79 g/mol, XLogP of 2.68, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163132270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).