(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C39H49N5O5 — CID 175951635

About (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 175951635) has the molecular formula C39H49N5O5 and a molecular weight of 667.85 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• PubChem CID: 175951635
• Molecular Formula: C39H49N5O5
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.37
• IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
• InChI: InChI=1S/C39H49N5O5/c1-26(2)22-32(40)35(45)42-33(36(46)43-34(37(47)48)27(3)49-38(4,5)6)23-31-24-44(25-41-31)39(28-16-10-7-11-17-28,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-21,24-27,32-34H,22-23,40H2,1-6H3,(H,42,45)(H,43,46)(H,47,48)/t27-,32+,33+,34+/m1/s1
• InChIKey: UPXWEBLUEXYQBD-KFKDAGACSA-N
• XLogP: 4.90
• TPSA: 148.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 175951635) is (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C.

What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The InChIKey is UPXWEBLUEXYQBD-KFKDAGACSA-N. The full InChI is InChI=1S/C39H49N5O5/c1-26(2)22-32(40)35(45)42-33(36(46)43-34(37(47)48)27(3)49-38(4,5)6)23-31-24-44(25-41-31)39(28-16-10-7-11-17-28,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-21,24-27,32-34H,22-23,40H2,1-6H3,(H,42,45)(H,43,46)(H,47,48)/t27-,32+,33+,34+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 667.85 g/mol, XLogP of 4.90, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 175951635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).