methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate

C40H57F3N6O8 — CID 134153154

About methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (PubChem CID 134153154) has the molecular formula C40H57F3N6O8 and a molecular weight of 806.92 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
• PubChem CID: 134153154
• Molecular Formula: C40H57F3N6O8
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.42
• IUPAC Name: methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
• SMILES: CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CO)C(=O)OC
• InChI: InChI=1S/C40H57F3N6O8/c1-7-49(8-2)21-13-12-16-30(36(53)48-33(24-50)39(56)57-6)45-38(55)31(22-25(3)4)46-34(51)26(5)44-37(54)32(23-27-14-10-9-11-15-27)47-35(52)28-17-19-29(20-18-28)40(41,42)43/h9-11,14-15,17-20,25-26,30-33,50H,7-8,12-13,16,21-24H2,1-6H3,(H,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,53)/t26-,30-,31-,32-,33-/m0/s1
• InChIKey: YKZYTGMDKIVZKB-NKZKHMIMSA-N
• XLogP: 2.73
• TPSA: 195.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (CID 134153154) is methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate is CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CO)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

The InChIKey is YKZYTGMDKIVZKB-NKZKHMIMSA-N. The full InChI is InChI=1S/C40H57F3N6O8/c1-7-49(8-2)21-13-12-16-30(36(53)48-33(24-50)39(56)57-6)45-38(55)31(22-25(3)4)46-34(51)26(5)44-37(54)32(23-27-14-10-9-11-15-27)47-35(52)28-17-19-29(20-18-28)40(41,42)43/h9-11,14-15,17-20,25-26,30-33,50H,7-8,12-13,16,21-24H2,1-6H3,(H,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,53)/t26-,30-,31-,32-,33-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?

methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate has a molecular weight of 806.92 g/mol, XLogP of 2.73, 23 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 134153154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).