benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

C53H76N8O11S — CID 10260473

About benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 10260473) has the molecular formula C53H76N8O11S and a molecular weight of 1033.30 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 10260473
• Molecular Formula: C53H76N8O11S
• Molecular Weight: 1033.30 g/mol
• Exact Mass: 1032.54
• IUPAC Name: benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OCc2ccccc2)c(C)c1
• InChI: InChI=1S/C53H76N8O11S/c1-32(2)26-41(57-48(65)44-19-15-25-61(44)49(66)42(27-33(3)4)59-52(68)72-53(8,9)10)47(64)56-40(18-14-24-55-51(54)60-73(69,70)45-35(6)28-34(5)29-36(45)7)46(63)58-43(30-37-20-22-39(62)23-21-37)50(67)71-31-38-16-12-11-13-17-38/h11-13,16-17,20-23,28-29,32-33,40-44,62H,14-15,18-19,24-27,30-31H2,1-10H3,(H,56,64)(H,57,65)(H,58,63)(H,59,68)(H3,54,55,60)/t40-,41-,42-,43-,44-/m0/s1
• InChIKey: JBOUGWXFNKELMD-JOJPGPFDSA-N
• XLogP: 5.11
• TPSA: 277.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1033.30
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 10260473) is benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)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)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is JBOUGWXFNKELMD-JOJPGPFDSA-N. The full InChI is InChI=1S/C53H76N8O11S/c1-32(2)26-41(57-48(65)44-19-15-25-61(44)49(66)42(27-33(3)4)59-52(68)72-53(8,9)10)47(64)56-40(18-14-24-55-51(54)60-73(69,70)45-35(6)28-34(5)29-36(45)7)46(63)58-43(30-37-20-22-39(62)23-21-37)50(67)71-31-38-16-12-11-13-17-38/h11-13,16-17,20-23,28-29,32-33,40-44,62H,14-15,18-19,24-27,30-31H2,1-10H3,(H,56,64)(H,57,65)(H,58,63)(H,59,68)(H3,54,55,60)/t40-,41-,42-,43-,44-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 1033.30 g/mol, XLogP of 5.11, 23 rotatable bonds, 7 hydrogen bond donors, and 12 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)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 10260473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).