(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C82H96N10O19S — CID 131711187

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 131711187) has the molecular formula C82H96N10O19S and a molecular weight of 1557.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 131711187
• Molecular Formula: C82H96N10O19S
• Molecular Weight: 1557.79 g/mol
• Exact Mass: 1556.66
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C82H96N10O19S/c1-55(108-50-59-27-13-5-14-28-59)73(92-76(99)65(42-44-112-2)88-77(100)68(45-56-23-9-3-10-24-56)86-71(95)48-84-70(94)47-85-74(97)67(46-57-36-38-63(93)39-37-57)91-82(106)111-53-62-33-19-8-20-34-62)79(102)90-69(54-107-49-58-25-11-4-12-26-58)78(101)87-64(40-41-72(96)109-51-60-29-15-6-16-30-60)75(98)89-66(80(103)104)35-21-22-43-83-81(105)110-52-61-31-17-7-18-32-61/h3-20,23-34,36-39,55,64-69,73,93H,21-22,35,40-54H2,1-2H3,(H,83,105)(H,84,94)(H,85,97)(H,86,95)(H,87,101)(H,88,100)(H,89,98)(H,90,102)(H,91,106)(H,92,99)(H,103,104)/t55-,64+,65+,66+,67+,68+,69+,73+/m1/s1
• InChIKey: WWXHHHHBCCGQHV-XTKRULRCSA-N
• XLogP: 5.89
• TPSA: 411.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1557.79
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 131711187) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)[C@@H](C)OCc1ccccc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The InChIKey is WWXHHHHBCCGQHV-XTKRULRCSA-N. The full InChI is InChI=1S/C82H96N10O19S/c1-55(108-50-59-27-13-5-14-28-59)73(92-76(99)65(42-44-112-2)88-77(100)68(45-56-23-9-3-10-24-56)86-71(95)48-84-70(94)47-85-74(97)67(46-57-36-38-63(93)39-37-57)91-82(106)111-53-62-33-19-8-20-34-62)79(102)90-69(54-107-49-58-25-11-4-12-26-58)78(101)87-64(40-41-72(96)109-51-60-29-15-6-16-30-60)75(98)89-66(80(103)104)35-21-22-43-83-81(105)110-52-61-31-17-7-18-32-61/h3-20,23-34,36-39,55,64-69,73,93H,21-22,35,40-54H2,1-2H3,(H,83,105)(H,84,94)(H,85,97)(H,86,95)(H,87,101)(H,88,100)(H,89,98)(H,90,102)(H,91,106)(H,92,99)(H,103,104)/t55-,64+,65+,66+,67+,68+,69+,73+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 1557.79 g/mol, XLogP of 5.89, 47 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 131711187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).