(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid

C39H57N5O9 — CID 163181717

About (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 163181717) has the molecular formula C39H57N5O9 and a molecular weight of 739.91 g/mol. Its IUPAC name is (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 163181717
• Molecular Formula: C39H57N5O9
• Molecular Weight: 739.91 g/mol
• Exact Mass: 739.42
• IUPAC Name: (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCCCCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C39H57N5O9/c1-5-6-7-8-9-11-29(40)34(47)36(49)42-33(24(2)3)35(48)41-30(22-25-13-17-27(45)18-14-25)37(50)44-21-10-12-31(44)38(51)43(4)32(39(52)53)23-26-15-19-28(46)20-16-26/h13-20,24,29-34,45-47H,5-12,21-23,40H2,1-4H3,(H,41,48)(H,42,49)(H,52,53)/t29-,30-,31-,32-,33-,34+/m1/s1
• InChIKey: ZJFHHVNIKZVNFO-MZIHQXLJSA-N
• XLogP: 2.46
• TPSA: 222.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.91
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 163181717) is (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid is CCCCCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)O)C(C)C.

What is the InChIKey of (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is ZJFHHVNIKZVNFO-MZIHQXLJSA-N. The full InChI is InChI=1S/C39H57N5O9/c1-5-6-7-8-9-11-29(40)34(47)36(49)42-33(24(2)3)35(48)41-30(22-25-13-17-27(45)18-14-25)37(50)44-21-10-12-31(44)38(51)43(4)32(39(52)53)23-26-15-19-28(46)20-16-26/h13-20,24,29-34,45-47H,5-12,21-23,40H2,1-4H3,(H,41,48)(H,42,49)(H,52,53)/t29-,30-,31-,32-,33-,34+/m1/s1.

What are the key properties of (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid?

(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 739.91 g/mol, XLogP of 2.46, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 163181717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).