(2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid

C66H95N11O10 — CID 118410546

About (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 118410546) has the molecular formula C66H95N11O10 and a molecular weight of 1202.55 g/mol. Its IUPAC name is (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 118410546
• Molecular Formula: C66H95N11O10
• Molecular Weight: 1202.55 g/mol
• Exact Mass: 1201.73
• IUPAC Name: (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C66H95N11O10/c1-43(2)36-55(75-59(79)49(38-45-22-9-5-10-23-45)42-58(78)50(69)39-46-24-11-6-12-25-46)63(83)73-53(32-21-34-68)62(82)74-54(66(86)87)31-18-20-35-71-61(81)52(30-17-19-33-67)72-64(84)56(37-44(3)4)77-65(85)57(41-48-28-15-8-16-29-48)76-60(80)51(70)40-47-26-13-7-14-27-47/h5-16,22-29,43-44,49-57H,17-21,30-42,67-70H2,1-4H3,(H,71,81)(H,72,84)(H,73,83)(H,74,82)(H,75,79)(H,76,80)(H,77,85)(H,86,87)/t49-,50+,51+,52+,53+,54-,55+,56+,57+/m0/s1
• InChIKey: MVULVEGHEQUGQQ-NADNHHMVSA-N
• XLogP: 3.43
• TPSA: 362.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 41
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.55
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid (CID 118410546) is (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is MVULVEGHEQUGQQ-NADNHHMVSA-N. The full InChI is InChI=1S/C66H95N11O10/c1-43(2)36-55(75-59(79)49(38-45-22-9-5-10-23-45)42-58(78)50(69)39-46-24-11-6-12-25-46)63(83)73-53(32-21-34-68)62(82)74-54(66(86)87)31-18-20-35-71-61(81)52(30-17-19-33-67)72-64(84)56(37-44(3)4)77-65(85)57(41-48-28-15-8-16-29-48)76-60(80)51(70)40-47-26-13-7-14-27-47/h5-16,22-29,43-44,49-57H,17-21,30-42,67-70H2,1-4H3,(H,71,81)(H,72,84)(H,73,83)(H,74,82)(H,75,79)(H,76,80)(H,77,85)(H,86,87)/t49-,50+,51+,52+,53+,54-,55+,56+,57+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?

(2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1202.55 g/mol, XLogP of 3.43, 41 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 118410546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).