2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid

C82H84N8O9S — CID 175736766

About 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 175736766) has the molecular formula C82H84N8O9S and a molecular weight of 1357.69 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
• PubChem CID: 175736766
• Molecular Formula: C82H84N8O9S
• Molecular Weight: 1357.69 g/mol
• Exact Mass: 1356.61
• IUPAC Name: 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](N)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C82H84N8O9S/c1-57(2)53-68(76(96)84-55-74(93)94)86-78(98)71-49-30-52-90(71)79(99)70(56-100-82(64-43-24-9-25-44-64,65-45-26-10-27-46-65)66-47-28-11-29-48-66)87-77(97)69(54-73(92)89-81(61-37-18-6-19-38-61,62-39-20-7-21-40-62)63-41-22-8-23-42-63)85-75(95)67(83)50-51-72(91)88-80(58-31-12-3-13-32-58,59-33-14-4-15-34-59)60-35-16-5-17-36-60/h3-29,31-48,57,67-71H,30,49-56,83H2,1-2H3,(H,84,96)(H,85,95)(H,86,98)(H,87,97)(H,88,91)(H,89,92)(H,93,94)/t67-,68-,69-,70-,71-/m0/s1
• InChIKey: SRRWEGSTTQKTFZ-IDAJAFJWSA-N
• XLogP: 10.12
• TPSA: 258.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.69
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 175736766) is 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](N)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

The InChIKey is SRRWEGSTTQKTFZ-IDAJAFJWSA-N. The full InChI is InChI=1S/C82H84N8O9S/c1-57(2)53-68(76(96)84-55-74(93)94)86-78(98)71-49-30-52-90(71)79(99)70(56-100-82(64-43-24-9-25-44-64,65-45-26-10-27-46-65)66-47-28-11-29-48-66)87-77(97)69(54-73(92)89-81(61-37-18-6-19-38-61,62-39-20-7-21-40-62)63-41-22-8-23-42-63)85-75(95)67(83)50-51-72(91)88-80(58-31-12-3-13-32-58,59-33-14-4-15-34-59)60-35-16-5-17-36-60/h3-29,31-48,57,67-71H,30,49-56,83H2,1-2H3,(H,84,96)(H,85,95)(H,86,98)(H,87,97)(H,88,91)(H,89,92)(H,93,94)/t67-,68-,69-,70-,71-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 1357.69 g/mol, XLogP of 10.12, 31 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 175736766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).