2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C36H50F3N5O7 — CID 121342189

About 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 121342189) has the molecular formula C36H50F3N5O7 and a molecular weight of 721.82 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 121342189
• Molecular Formula: C36H50F3N5O7
• Molecular Weight: 721.82 g/mol
• Exact Mass: 721.37
• IUPAC Name: 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)Cc1cc(F)c(F)c(OC)c1F)C(C)C)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C36H50F3N5O7/c1-8-20(6)32(35(48)44-31(19(4)5)36(49)50)43-27(46)17-24(40)25(14-21-12-10-9-11-13-21)41-34(47)30(18(2)3)42-26(45)16-22-15-23(37)29(39)33(51-7)28(22)38/h9-13,15,18-20,24-25,30-32H,8,14,16-17,40H2,1-7H3,(H,41,47)(H,42,45)(H,43,46)(H,44,48)(H,49,50)/t20-,24-,25-,30?,31?,32-/m0/s1
• InChIKey: YXOBEULZBIGVSL-VKTDXSLJSA-N
• XLogP: 3.00
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.82
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 121342189) is 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)Cc1cc(F)c(F)c(OC)c1F)C(C)C)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is YXOBEULZBIGVSL-VKTDXSLJSA-N. The full InChI is InChI=1S/C36H50F3N5O7/c1-8-20(6)32(35(48)44-31(19(4)5)36(49)50)43-27(46)17-24(40)25(14-21-12-10-9-11-13-21)41-34(47)30(18(2)3)42-26(45)16-22-15-23(37)29(39)33(51-7)28(22)38/h9-13,15,18-20,24-25,30-32H,8,14,16-17,40H2,1-7H3,(H,41,47)(H,42,45)(H,43,46)(H,44,48)(H,49,50)/t20-,24-,25-,30?,31?,32-/m0/s1.

What are the key properties of 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 721.82 g/mol, XLogP of 3.00, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 121342189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).