(4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid

C67H89N15O21S — CID 168510668

About (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 168510668) has the molecular formula C67H89N15O21S and a molecular weight of 1472.60 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 168510668
• Molecular Formula: C67H89N15O21S
• Molecular Weight: 1472.60 g/mol
• Exact Mass: 1471.61
• IUPAC Name: (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)[C@@H](C)O
• InChI: InChI=1S/C67H89N15O21S/c1-36(2)34-50(77-59(92)37(3)72-62(95)48(23-27-53(68)84)74-60(93)39-15-17-40(18-16-39)79-80-41-19-21-42(22-20-41)81(5)6)67(100)82-33-9-13-51(82)65(98)76-49(26-30-57(90)91)64(97)78-58(38(4)83)66(99)71-35-54(85)73-47(25-29-56(88)89)63(96)75-46(24-28-55(86)87)61(94)70-32-31-69-45-12-7-11-44-43(45)10-8-14-52(44)104(101,102)103/h7-8,10-12,14-22,36-38,46-51,58,69,83H,9,13,23-35H2,1-6H3,(H2,68,84)(H,70,94)(H,71,99)(H,72,95)(H,73,85)(H,74,93)(H,75,96)(H,76,98)(H,77,92)(H,78,97)(H,86,87)(H,88,89)(H,90,91)(H,101,102,103)/b80-79+/t37-,38+,46-,47-,48-,49-,50-,51-,58-/m0/s1
• InChIKey: YYEHPZAOYVLULL-YSAYQOMWSA-N
• XLogP: 0.22
• TPSA: 551.79 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.60
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

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 (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid (CID 168510668) is (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YYEHPZAOYVLULL-YSAYQOMWSA-N. The full InChI is InChI=1S/C67H89N15O21S/c1-36(2)34-50(77-59(92)37(3)72-62(95)48(23-27-53(68)84)74-60(93)39-15-17-40(18-16-39)79-80-41-19-21-42(22-20-41)81(5)6)67(100)82-33-9-13-51(82)65(98)76-49(26-30-57(90)91)64(97)78-58(38(4)83)66(99)71-35-54(85)73-47(25-29-56(88)89)63(96)75-46(24-28-55(86)87)61(94)70-32-31-69-45-12-7-11-44-43(45)10-8-14-52(44)104(101,102)103/h7-8,10-12,14-22,36-38,46-51,58,69,83H,9,13,23-35H2,1-6H3,(H2,68,84)(H,70,94)(H,71,99)(H,72,95)(H,73,85)(H,74,93)(H,75,96)(H,76,98)(H,77,92)(H,78,97)(H,86,87)(H,88,89)(H,90,91)(H,101,102,103)/b80-79+/t37-,38+,46-,47-,48-,49-,50-,51-,58-/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1472.60 g/mol, XLogP of 0.22, 41 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168510668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).