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

C39H57N5O9 — CID 163151174

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

(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 163151174) has the molecular formula C39H57N5O9 and a molecular weight of 739.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 163151174
• Molecular Formula: C39H57N5O9
• Molecular Weight: 739.91 g/mol
• Exact Mass: 739.42
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCCCCCC[C@@H](NC)[C@@H](O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C39H57N5O9/c1-5-6-7-8-9-11-29(40-4)34(47)37(50)43-33(24(2)3)38(51)44-21-10-12-32(44)36(49)41-30(22-25-13-17-27(45)18-14-25)35(48)42-31(39(52)53)23-26-15-19-28(46)20-16-26/h13-20,24,29-34,40,45-47H,5-12,21-23H2,1-4H3,(H,41,49)(H,42,48)(H,43,50)(H,52,53)/t29-,30+,31+,32-,33+,34-/m1/s1
• InChIKey: NJWZGPDFAVDNQA-FXWXKKRFSA-N
• XLogP: 2.38
• TPSA: 217.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.91
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	8
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 (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 163151174) is (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

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

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

(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 739.91 g/mol, XLogP of 2.38, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 163151174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).