(2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid

C54H72N4O13 — CID 101160040

About (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid

(2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid (PubChem CID 101160040) has the molecular formula C54H72N4O13 and a molecular weight of 985.18 g/mol. Its IUPAC name is (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid
• PubChem CID: 101160040
• Molecular Formula: C54H72N4O13
• Molecular Weight: 985.18 g/mol
• Exact Mass: 984.51
• IUPAC Name: (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid
• SMILES: CCCC[C@@H](C(=O)O[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)O[C@H](C)C(=O)O)N(C)C(=O)[C@@H](Cc1ccccc1)OC(=O)[C@H](C)NC
• InChI: InChI=1S/C54H72N4O13/c1-9-10-28-41(56(7)47(59)44(69-51(64)36(4)55-6)32-38-22-14-11-15-23-38)52(65)70-45(33-39-24-16-12-17-25-39)48(60)57(8)43(31-35(2)3)54(67)71-46(34-40-26-18-13-19-27-40)49(61)58-30-21-20-29-42(58)53(66)68-37(5)50(62)63/h11-19,22-27,35-37,41-46,55H,9-10,20-21,28-34H2,1-8H3,(H,62,63)/t36-,37+,41-,42-,43-,44+,45+,46+/m0/s1
• InChIKey: BKYIGZSNGAGGPW-NUDKCMHSSA-N
• XLogP: 5.35
• TPSA: 215.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.18
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid?

The IUPAC name of (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid (CID 101160040) is (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid.

What is the SMILES notation for (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid?

The canonical SMILES for (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid is CCCC[C@@H](C(=O)O[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)O[C@H](C)C(=O)O)N(C)C(=O)[C@@H](Cc1ccccc1)OC(=O)[C@H](C)NC.

What is the InChIKey of (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid?

The InChIKey is BKYIGZSNGAGGPW-NUDKCMHSSA-N. The full InChI is InChI=1S/C54H72N4O13/c1-9-10-28-41(56(7)47(59)44(69-51(64)36(4)55-6)32-38-22-14-11-15-23-38)52(65)70-45(33-39-24-16-12-17-25-39)48(60)57(8)43(31-35(2)3)54(67)71-46(34-40-26-18-13-19-27-40)49(61)58-30-21-20-29-42(58)53(66)68-37(5)50(62)63/h11-19,22-27,35-37,41-46,55H,9-10,20-21,28-34H2,1-8H3,(H,62,63)/t36-,37+,41-,42-,43-,44+,45+,46+/m0/s1.

What are the key properties of (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid?

(2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid has a molecular weight of 985.18 g/mol, XLogP of 5.35, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-1-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-2-[methyl-[(2R)-2-[(2S)-2-(methylamino)propanoyl]oxy-3-phenylpropanoyl]amino]hexanoyl]oxy-3-phenylpropanoyl]amino]pentanoyl]oxy-3-phenylpropanoyl]piperidine-2-carbonyl]oxypropanoic acid is sourced from PubChem (CID 101160040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).