(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid

C87H105N11O24S8 — CID 175905690

About (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175905690) has the molecular formula C87H105N11O24S8 and a molecular weight of 1945.39 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175905690
• Molecular Formula: C87H105N11O24S8
• Molecular Weight: 1945.39 g/mol
• Exact Mass: 1943.51
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CSS(=O)(=O)O)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CSS(=O)(=O)O)NC(=O)[C@@H](N)CSS(=O)(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C87H105N11O24S8/c1-54(74(101)93-67(49-123)83(110)111)89-81(108)71-39-26-46-98(71)82(109)66(48-72(99)97-86(56-27-14-8-15-28-56,57-29-16-9-17-30-57)58-31-18-10-19-32-58)92-78(105)68(51-124-87(59-33-20-11-21-34-59,60-35-22-12-23-36-60)61-37-24-13-25-38-61)95-80(107)70(53-127-130(118,119)120)96-77(104)65(47-55-40-42-62(43-41-55)121-84(2,3)4)91-76(103)64(44-45-73(100)122-85(5,6)7)90-79(106)69(52-126-129(115,116)117)94-75(102)63(88)50-125-128(112,113)114/h8-25,27-38,40-43,54,63-71,123H,26,39,44-53,88H2,1-7H3,(H,89,108)(H,90,106)(H,91,103)(H,92,105)(H,93,101)(H,94,102)(H,95,107)(H,96,104)(H,97,99)(H,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)/t54-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: BTUJAGHXEJDEHS-WEJUDBFJSA-N
• XLogP: 5.59
• TPSA: 544.17 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 46
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1945.39
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (CID 175905690) is (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CSS(=O)(=O)O)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CSS(=O)(=O)O)NC(=O)[C@@H](N)CSS(=O)(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is BTUJAGHXEJDEHS-WEJUDBFJSA-N. The full InChI is InChI=1S/C87H105N11O24S8/c1-54(74(101)93-67(49-123)83(110)111)89-81(108)71-39-26-46-98(71)82(109)66(48-72(99)97-86(56-27-14-8-15-28-56,57-29-16-9-17-30-57)58-31-18-10-19-32-58)92-78(105)68(51-124-87(59-33-20-11-21-34-59,60-35-22-12-23-36-60)61-37-24-13-25-38-61)95-80(107)70(53-127-130(118,119)120)96-77(104)65(47-55-40-42-62(43-41-55)121-84(2,3)4)91-76(103)64(44-45-73(100)122-85(5,6)7)90-79(106)69(52-126-129(115,116)117)94-75(102)63(88)50-125-128(112,113)114/h8-25,27-38,40-43,54,63-71,123H,26,39,44-53,88H2,1-7H3,(H,89,108)(H,90,106)(H,91,103)(H,92,105)(H,93,101)(H,94,102)(H,95,107)(H,96,104)(H,97,99)(H,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)/t54-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1945.39 g/mol, XLogP of 5.59, 46 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfosulfanylpropanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-sulfosulfanylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175905690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).