(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C61H76N12O14S — CID 20834272

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 20834272) has the molecular formula C61H76N12O14S and a molecular weight of 1233.42 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 20834272
• Molecular Formula: C61H76N12O14S
• Molecular Weight: 1233.42 g/mol
• Exact Mass: 1232.53
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(C)C
• InChI: InChI=1S/C61H76N12O14S/c1-34(2)52(59(82)63-30-29-62-46-14-9-13-45-44(46)12-10-16-50(45)88(85,86)87)69-58(81)49-15-11-31-73(49)61(84)37(6)65-56(79)48(33-51(75)76)66-54(77)36(5)64-60(83)53(35(3)4)68-57(80)47(32-38-17-27-43(74)28-18-38)67-55(78)39-19-21-40(22-20-39)70-71-41-23-25-42(26-24-41)72(7)8/h9-10,12-14,16-28,34-37,47-49,52-53,62,74H,11,15,29-33H2,1-8H3,(H,63,82)(H,64,83)(H,65,79)(H,66,77)(H,67,78)(H,68,80)(H,69,81)(H,75,76)(H,85,86,87)/b71-70+/t36-,37-,47-,48-,49-,52-,53-/m0/s1
• InChIKey: VOOSFUAACNZZDI-NCIMJASNSA-N
• XLogP: 4.08
• TPSA: 375.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.42
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 20834272) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is VOOSFUAACNZZDI-NCIMJASNSA-N. The full InChI is InChI=1S/C61H76N12O14S/c1-34(2)52(59(82)63-30-29-62-46-14-9-13-45-44(46)12-10-16-50(45)88(85,86)87)69-58(81)49-15-11-31-73(49)61(84)37(6)65-56(79)48(33-51(75)76)66-54(77)36(5)64-60(83)53(35(3)4)68-57(80)47(32-38-17-27-43(74)28-18-38)67-55(78)39-19-21-40(22-20-39)70-71-41-23-25-42(26-24-41)72(7)8/h9-10,12-14,16-28,34-37,47-49,52-53,62,74H,11,15,29-33H2,1-8H3,(H,63,82)(H,64,83)(H,65,79)(H,66,77)(H,67,78)(H,68,80)(H,69,81)(H,75,76)(H,85,86,87)/b71-70+/t36-,37-,47-,48-,49-,52-,53-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1233.42 g/mol, XLogP of 4.08, 28 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 20834272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).