benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

C82H113N13O19S — CID 25074833

About benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 25074833) has the molecular formula C82H113N13O19S and a molecular weight of 1616.94 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 25074833
• Molecular Formula: C82H113N13O19S
• Molecular Weight: 1616.94 g/mol
• Exact Mass: 1615.80
• IUPAC Name: benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: Cc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)OCc2ccccc2)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OCc2ccccc2)c(C)c1
• InChI: InChI=1S/C82H113N13O19S/c1-49(2)40-63(73(101)87-62(31-22-38-84-80(83)94-115(110,111)70-53(8)42-52(7)43-54(70)9)72(100)90-65(44-56-33-35-60(98)36-34-56)79(107)112-46-57-24-14-11-15-25-57)88-71(99)61(30-20-21-37-85-81(108)113-47-58-26-16-12-17-27-58)86-74(102)64(41-50(3)4)89-77(105)69(55(10)97)93-76(104)68(51(5)6)92-75(103)67-32-23-39-95(67)78(106)66(45-96)91-82(109)114-48-59-28-18-13-19-29-59/h11-19,24-29,33-36,42-43,49-51,55,61-69,96-98H,20-23,30-32,37-41,44-48H2,1-10H3,(H,85,108)(H,86,102)(H,87,101)(H,88,99)(H,89,105)(H,90,100)(H,91,109)(H,92,103)(H,93,104)(H3,83,84,94)/t55-,61-,62+,63+,64+,65+,66+,67+,68+,69+/m1/s1
• InChIKey: AUWJYSQHZKHZFM-QLVRDKRVSA-N
• XLogP: 4.57
• TPSA: 472.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.94
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 25074833) is benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate is Cc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)OCc2ccccc2)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OCc2ccccc2)c(C)c1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is AUWJYSQHZKHZFM-QLVRDKRVSA-N. The full InChI is InChI=1S/C82H113N13O19S/c1-49(2)40-63(73(101)87-62(31-22-38-84-80(83)94-115(110,111)70-53(8)42-52(7)43-54(70)9)72(100)90-65(44-56-33-35-60(98)36-34-56)79(107)112-46-57-24-14-11-15-25-57)88-71(99)61(30-20-21-37-85-81(108)113-47-58-26-16-12-17-27-58)86-74(102)64(41-50(3)4)89-77(105)69(55(10)97)93-76(104)68(51(5)6)92-75(103)67-32-23-39-95(67)78(106)66(45-96)91-82(109)114-48-59-28-18-13-19-29-59/h11-19,24-29,33-36,42-43,49-51,55,61-69,96-98H,20-23,30-32,37-41,44-48H2,1-10H3,(H,85,108)(H,86,102)(H,87,101)(H,88,99)(H,89,105)(H,90,100)(H,91,109)(H,92,103)(H,93,104)(H3,83,84,94)/t55-,61-,62+,63+,64+,65+,66+,67+,68+,69+/m1/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 1616.94 g/mol, XLogP of 4.57, 43 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 25074833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).