methyl (2S)-2-[[(2S)-6-(azepan-1-yl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate

C43H63N7O9 — CID 134157587

About methyl (2S)-2-[[(2S)-6-(azepan-1-yl)-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-(azepan-1-yl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (PubChem CID 134157587) has the molecular formula C43H63N7O9 and a molecular weight of 822.02 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-(azepan-1-yl)-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-(azepan-1-yl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
• PubChem CID: 134157587
• Molecular Formula: C43H63N7O9
• Molecular Weight: 822.02 g/mol
• Exact Mass: 821.47
• IUPAC Name: methyl (2S)-2-[[(2S)-6-(azepan-1-yl)-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](CCCCN1CCCCCC1)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/C43H63N7O9/c1-29(2)25-34(42(57)47-33(40(55)49-36(28-51)43(58)59-4)21-13-16-24-50-22-14-5-6-15-23-50)48-38(53)30(3)45-41(56)35(26-31-17-9-7-10-18-31)46-37(52)27-44-39(54)32-19-11-8-12-20-32/h7-12,17-20,29-30,33-36,51H,5-6,13-16,21-28H2,1-4H3,(H,44,54)(H,45,56)(H,46,52)(H,47,57)(H,48,53)(H,49,55)/t30-,33-,34-,35-,36-/m0/s1
• InChIKey: IAUNQJODSCIDIR-WMUVQLMLSA-N
• XLogP: 1.36
• TPSA: 224.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.02
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	7
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-(azepan-1-yl)-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-(azepan-1-yl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (CID 134157587) is methyl (2S)-2-[[(2S)-6-(azepan-1-yl)-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-(azepan-1-yl)-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-(azepan-1-yl)-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](CCCCN1CCCCCC1)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-(azepan-1-yl)-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 IAUNQJODSCIDIR-WMUVQLMLSA-N. The full InChI is InChI=1S/C43H63N7O9/c1-29(2)25-34(42(57)47-33(40(55)49-36(28-51)43(58)59-4)21-13-16-24-50-22-14-5-6-15-23-50)48-38(53)30(3)45-41(56)35(26-31-17-9-7-10-18-31)46-37(52)27-44-39(54)32-19-11-8-12-20-32/h7-12,17-20,29-30,33-36,51H,5-6,13-16,21-28H2,1-4H3,(H,44,54)(H,45,56)(H,46,52)(H,47,57)(H,48,53)(H,49,55)/t30-,33-,34-,35-,36-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-6-(azepan-1-yl)-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-(azepan-1-yl)-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 822.02 g/mol, XLogP of 1.36, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-6-(azepan-1-yl)-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 134157587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).