6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C79H116N16O26S — CID 18762065

About 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 18762065) has the molecular formula C79H116N16O26S and a molecular weight of 1737.95 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 18762065
• Molecular Formula: C79H116N16O26S
• Molecular Weight: 1737.95 g/mol
• Exact Mass: 1736.80
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(C)C)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C79H116N16O26S/c1-40(2)29-48(81)66(107)86-54(33-44-16-20-46(98)21-17-44)73(114)88-52(30-41(3)4)69(110)84-50(26-28-122-7)68(109)94-60(38-96)78(119)93-58(36-64(103)104)75(116)92-59(37-65(105)106)76(117)95-61(39-97)77(118)91-57(35-62(82)100)74(115)90-56(34-45-18-22-47(99)23-19-45)71(112)83-49(24-25-63(101)102)67(108)87-53(31-42(5)6)70(111)89-55(32-43-13-9-8-10-14-43)72(113)85-51(79(120)121)15-11-12-27-80/h8-10,13-14,16-23,40-42,48-61,96-99H,11-12,15,24-39,80-81H2,1-7H3,(H2,82,100)(H,83,112)(H,84,110)(H,85,113)(H,86,107)(H,87,108)(H,88,114)(H,89,111)(H,90,115)(H,91,118)(H,92,116)(H,93,119)(H,94,109)(H,95,117)(H,101,102)(H,103,104)(H,105,106)(H,120,121)
• InChIKey: YMCJDKCOJANJLN-UHFFFAOYSA-N
• XLogP: -4.47
• TPSA: 703.55 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 25
• Rotatable Bonds: 57
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.95
LogP ≤ 5	-4.47
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 18762065) is 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(C)C)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is YMCJDKCOJANJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H116N16O26S/c1-40(2)29-48(81)66(107)86-54(33-44-16-20-46(98)21-17-44)73(114)88-52(30-41(3)4)69(110)84-50(26-28-122-7)68(109)94-60(38-96)78(119)93-58(36-64(103)104)75(116)92-59(37-65(105)106)76(117)95-61(39-97)77(118)91-57(35-62(82)100)74(115)90-56(34-45-18-22-47(99)23-19-45)71(112)83-49(24-25-63(101)102)67(108)87-53(31-42(5)6)70(111)89-55(32-43-13-9-8-10-14-43)72(113)85-51(79(120)121)15-11-12-27-80/h8-10,13-14,16-23,40-42,48-61,96-99H,11-12,15,24-39,80-81H2,1-7H3,(H2,82,100)(H,83,112)(H,84,110)(H,85,113)(H,86,107)(H,87,108)(H,88,114)(H,89,111)(H,90,115)(H,91,118)(H,92,116)(H,93,119)(H,94,109)(H,95,117)(H,101,102)(H,103,104)(H,105,106)(H,120,121).

What are the key properties of 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 1737.95 g/mol, XLogP of -4.47, 57 rotatable bonds, 24 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18762065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).