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

C41H61N7O9 — CID 166671417

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

methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate (PubChem CID 166671417) has the molecular formula C41H61N7O9 and a molecular weight of 795.98 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
• PubChem CID: 166671417
• Molecular Formula: C41H61N7O9
• Molecular Weight: 795.98 g/mol
• Exact Mass: 795.45
• IUPAC Name: methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
• SMILES: CCN(CC)CCCC[C@H](NC(=O)C(CC(C)C)NC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1)C(=O)NC(CO)C(=O)OC
• InChI: InChI=1S/C41H61N7O9/c1-7-48(8-2)22-16-15-21-31(38(53)47-34(26-49)41(56)57-6)45-40(55)32(23-27(3)4)46-36(51)28(5)43-39(54)33(24-29-17-11-9-12-18-29)44-35(50)25-42-37(52)30-19-13-10-14-20-30/h9-14,17-20,27-28,31-34,49H,7-8,15-16,21-26H2,1-6H3,(H,42,52)(H,43,54)(H,44,50)(H,45,55)(H,46,51)(H,47,53)/t28-,31-,32?,33?,34?/m0/s1
• InChIKey: LVLHGUOJFJEUQP-KOVKLJRESA-N
• XLogP: 0.83
• TPSA: 224.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.98
LogP ≤ 5	0.83
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 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate?

The IUPAC name of methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate (CID 166671417) is methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate.

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

The canonical SMILES for methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate is CCN(CC)CCCC[C@H](NC(=O)C(CC(C)C)NC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1)C(=O)NC(CO)C(=O)OC.

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

The InChIKey is LVLHGUOJFJEUQP-KOVKLJRESA-N. The full InChI is InChI=1S/C41H61N7O9/c1-7-48(8-2)22-16-15-21-31(38(53)47-34(26-49)41(56)57-6)45-40(55)32(23-27(3)4)46-36(51)28(5)43-39(54)33(24-29-17-11-9-12-18-29)44-35(50)25-42-37(52)30-19-13-10-14-20-30/h9-14,17-20,27-28,31-34,49H,7-8,15-16,21-26H2,1-6H3,(H,42,52)(H,43,54)(H,44,50)(H,45,55)(H,46,51)(H,47,53)/t28-,31-,32?,33?,34?/m0/s1.

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

methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate has a molecular weight of 795.98 g/mol, XLogP of 0.83, 25 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 166671417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).