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

C38H55N5O10 — CID 146684929

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

2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 146684929) has the molecular formula C38H55N5O10 and a molecular weight of 741.88 g/mol. Its IUPAC name is 2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 146684929
• Molecular Formula: C38H55N5O10
• Molecular Weight: 741.88 g/mol
• Exact Mass: 741.39
• IUPAC Name: 2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCCCCCCC(NC)C(O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C38H55N5O10/c1-4-5-6-7-8-10-28(39-2)33(47)35(49)41-30(23-44)37(51)43-20-9-11-31(43)34(48)40-29(21-24-12-16-26(45)17-13-24)36(50)42(3)32(38(52)53)22-25-14-18-27(46)19-15-25/h12-19,28-33,39,44-47H,4-11,20-23H2,1-3H3,(H,40,48)(H,41,49)(H,52,53)
• InChIKey: VYJQKLBLZQMFCB-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 229.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.88
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 146684929) is 2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

The InChIKey is VYJQKLBLZQMFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N5O10/c1-4-5-6-7-8-10-28(39-2)33(47)35(49)41-30(23-44)37(51)43-20-9-11-31(43)34(48)40-29(21-24-12-16-26(45)17-13-24)36(50)42(3)32(38(52)53)22-25-14-18-27(46)19-15-25/h12-19,28-33,39,44-47H,4-11,20-23H2,1-3H3,(H,40,48)(H,41,49)(H,52,53).

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

2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 741.88 g/mol, XLogP of 1.06, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[3-hydroxy-2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 146684929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).