(2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

C89H128N20O18 — CID 118735685

About (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

(2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 118735685) has the molecular formula C89H128N20O18 and a molecular weight of 1766.12 g/mol. Its IUPAC name is (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 118735685
• Molecular Formula: C89H128N20O18
• Molecular Weight: 1766.12 g/mol
• Exact Mass: 1764.97
• IUPAC Name: (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)C(CC(C)C)n1cc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)nn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C89H128N20O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-32-78(116)99-68(88(126)127)41-42-77(115)94-43-24-23-30-66(100-83(121)71(98-56(4)111)48-59-35-39-63(113)40-36-59)82(120)104-72(49-60-51-96-65-29-22-21-28-64(60)65)84(122)105-73(50-76(90)114)85(123)106-74(54-110)86(124)103-70(47-57-26-18-17-19-27-57)80(118)97-52-61-53-109(108-107-61)75(45-55(2)3)87(125)101-67(31-25-44-95-89(92)93)81(119)102-69(79(91)117)46-58-33-37-62(112)38-34-58/h17-19,21-22,26-29,33-40,51,53,55,66-75,96,110,112-113H,5-16,20,23-25,30-32,41-50,52,54H2,1-4H3,(H2,90,114)(H2,91,117)(H,94,115)(H,97,118)(H,98,111)(H,99,116)(H,100,121)(H,101,125)(H,102,119)(H,103,124)(H,104,120)(H,105,122)(H,106,123)(H,126,127)(H4,92,93,95)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75?/m0/s1
• InChIKey: CAISYDPFFGMQNA-RJVBXUFWSA-N
• XLogP: 2.98
• TPSA: 612.67 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 61
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.12
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

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 (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 118735685) is (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)C(CC(C)C)n1cc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)nn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is CAISYDPFFGMQNA-RJVBXUFWSA-N. The full InChI is InChI=1S/C89H128N20O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-32-78(116)99-68(88(126)127)41-42-77(115)94-43-24-23-30-66(100-83(121)71(98-56(4)111)48-59-35-39-63(113)40-36-59)82(120)104-72(49-60-51-96-65-29-22-21-28-64(60)65)84(122)105-73(50-76(90)114)85(123)106-74(54-110)86(124)103-70(47-57-26-18-17-19-27-57)80(118)97-52-61-53-109(108-107-61)75(45-55(2)3)87(125)101-67(31-25-44-95-89(92)93)81(119)102-69(79(91)117)46-58-33-37-62(112)38-34-58/h17-19,21-22,26-29,33-40,51,53,55,66-75,96,110,112-113H,5-16,20,23-25,30-32,41-50,52,54H2,1-4H3,(H2,90,114)(H2,91,117)(H,94,115)(H,97,118)(H,98,111)(H,99,116)(H,100,121)(H,101,125)(H,102,119)(H,103,124)(H,104,120)(H,105,122)(H,106,123)(H,126,127)(H4,92,93,95)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75?/m0/s1.

What are the key properties of (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

(2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 1766.12 g/mol, XLogP of 2.98, 61 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(5S)-5-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 118735685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).