sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide

C77H115N12NaO13 — CID 167618896

About sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide

sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide (PubChem CID 167618896) has the molecular formula C77H115N12NaO13 and a molecular weight of 1439.83 g/mol. Its IUPAC name is sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide
• PubChem CID: 167618896
• Molecular Formula: C77H115N12NaO13
• Molecular Weight: 1439.83 g/mol
• Exact Mass: 1438.86
• IUPAC Name: sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide
• SMILES: CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)[C@H](C)c1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1.COC(=O)C1(N)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)[C@H](C)c2ccccc2)CC(C)C)CC1.[Na+].[OH-]
• InChI: InChI=1S/C39H58N6O6.C38H56N6O6.Na.H2O/c1-26(2)23-30(35(47)43-31(17-11-12-20-40)37(49)45-21-18-39(42,19-22-45)38(50)51-4)25-33(46)32(24-28-13-7-5-8-14-28)44-36(48)34(41)27(3)29-15-9-6-10-16-29;1-25(2)22-29(34(46)42-30(16-10-11-19-39)36(48)44-20-17-38(41,18-21-44)37(49)50)24-32(45)31(23-27-12-6-4-7-13-27)43-35(47)33(40)26(3)28-14-8-5-9-15-28;;/h5-10,13-16,26-27,30-32,34H,11-12,17-25,40-42H2,1-4H3,(H,43,47)(H,44,48);4-9,12-15,25-26,29-31,33H,10-11,16-24,39-41H2,1-3H3,(H,42,46)(H,43,47)(H,49,50);;1H2/q;;+1;/p-1/t27-,30+,31-,32-,34-;26-,29+,30-,31-,33-;;/m11../s1
• InChIKey: MDPLGPCVODIOEI-DJYQNCMCSA-M
• XLogP: 1.88
• TPSA: 440.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.83
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide?

The IUPAC name of sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide (CID 167618896) is sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide.

What is the SMILES notation for sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide?

The canonical SMILES for sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide is CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)[C@H](C)c1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1.COC(=O)C1(N)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)[C@H](C)c2ccccc2)CC(C)C)CC1.[Na+].[OH-].

What is the InChIKey of sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide?

The InChIKey is MDPLGPCVODIOEI-DJYQNCMCSA-M. The full InChI is InChI=1S/C39H58N6O6.C38H56N6O6.Na.H2O/c1-26(2)23-30(35(47)43-31(17-11-12-20-40)37(49)45-21-18-39(42,19-22-45)38(50)51-4)25-33(46)32(24-28-13-7-5-8-14-28)44-36(48)34(41)27(3)29-15-9-6-10-16-29;1-25(2)22-29(34(46)42-30(16-10-11-19-39)36(48)44-20-17-38(41,18-21-44)37(49)50)24-32(45)31(23-27-12-6-4-7-13-27)43-35(47)33(40)26(3)28-14-8-5-9-15-28;;/h5-10,13-16,26-27,30-32,34H,11-12,17-25,40-42H2,1-4H3,(H,43,47)(H,44,48);4-9,12-15,25-26,29-31,33H,10-11,16-24,39-41H2,1-3H3,(H,42,46)(H,43,47)(H,49,50);;1H2/q;;+1;/p-1/t27-,30+,31-,32-,34-;26-,29+,30-,31-,33-;;/m11../s1.

What are the key properties of sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide?

sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide has a molecular weight of 1439.83 g/mol, XLogP of 1.88, 38 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;methyl 4-amino-1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R,3R)-2-amino-3-phenylbutanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]piperidine-4-carboxylate;hydroxide is sourced from PubChem (CID 167618896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).