methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate

C47H67N7O9 — CID 134157076

About methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (PubChem CID 134157076) has the molecular formula C47H67N7O9 and a molecular weight of 874.09 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
• PubChem CID: 134157076
• Molecular Formula: C47H67N7O9
• Molecular Weight: 874.09 g/mol
• Exact Mass: 873.50
• IUPAC Name: methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
• SMILES: COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1C2CC3CC(C2)CC1C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C47H67N7O9/c1-28(2)19-37(53-42(57)29(3)50-45(60)38(25-30-13-7-5-8-14-30)51-40(56)26-49-43(58)33-15-9-6-10-16-33)46(61)52-36(44(59)54-39(27-55)47(62)63-4)17-11-12-18-48-41-34-21-31-20-32(23-34)24-35(41)22-31/h5-10,13-16,28-29,31-32,34-39,41,48,55H,11-12,17-27H2,1-4H3,(H,49,58)(H,50,60)(H,51,56)(H,52,61)(H,53,57)(H,54,59)/t29-,31?,32?,34?,35?,36-,37-,38-,39-,41?/m0/s1
• InChIKey: UCRSNRWWVDEHLO-JXGGDCLASA-N
• XLogP: 1.90
• TPSA: 233.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.09
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (CID 134157076) is methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1C2CC3CC(C2)CC1C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

The InChIKey is UCRSNRWWVDEHLO-JXGGDCLASA-N. The full InChI is InChI=1S/C47H67N7O9/c1-28(2)19-37(53-42(57)29(3)50-45(60)38(25-30-13-7-5-8-14-30)51-40(56)26-49-43(58)33-15-9-6-10-16-33)46(61)52-36(44(59)54-39(27-55)47(62)63-4)17-11-12-18-48-41-34-21-31-20-32(23-34)24-35(41)22-31/h5-10,13-16,28-29,31-32,34-39,41,48,55H,11-12,17-27H2,1-4H3,(H,49,58)(H,50,60)(H,51,56)(H,52,61)(H,53,57)(H,54,59)/t29-,31?,32?,34?,35?,36-,37-,38-,39-,41?/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate has a molecular weight of 874.09 g/mol, XLogP of 1.90, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-6-(2-adamantylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 134157076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).