4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C107H154N30O32S — CID 146160137

About 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 146160137) has the molecular formula C107H154N30O32S and a molecular weight of 2404.65 g/mol. Its IUPAC name is 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 146160137
• Molecular Formula: C107H154N30O32S
• Molecular Weight: 2404.65 g/mol
• Exact Mass: 2403.11
• IUPAC Name: 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(/N)NCCCC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)O)C(C)O
• InChI: InChI=1S/C107H154N30O32S/c1-56(139)87(112)103(166)135-75(46-60-22-10-5-11-23-60)98(161)131-73(45-59-20-8-4-9-21-59)97(160)129-71(47-61-28-32-63(141)33-29-61)90(153)120-51-82(145)119-52-83(146)123-78(54-138)102(165)124-65(26-16-42-117-106(113)114)89(152)121-53-84(147)122-66(24-12-14-40-108)91(154)125-68(27-17-43-118-107(115)116)92(155)133-76(49-80(110)143)101(164)134-77(50-81(111)144)100(163)132-72(44-58-18-6-3-7-19-58)96(159)126-67(25-13-15-41-109)95(158)137-88(57(2)140)104(167)128-70(37-39-86(150)151)93(156)127-69(36-38-85(148)149)94(157)130-74(48-62-30-34-64(142)35-31-62)99(162)136-79(55-170)105(168)169/h3-11,18-23,28-35,56-57,65-79,87-88,138-142,170H,12-17,24-27,36-55,108-109,112H2,1-2H3,(H2,110,143)(H2,111,144)(H,119,145)(H,120,153)(H,121,152)(H,122,147)(H,123,146)(H,124,165)(H,125,154)(H,126,159)(H,127,156)(H,128,167)(H,129,160)(H,130,157)(H,131,161)(H,132,163)(H,133,155)(H,134,164)(H,135,166)(H,136,162)(H,137,158)(H,148,149)(H,150,151)(H,168,169)(H4,113,114,117)(H4,115,116,118)
• InChIKey: NTEVJSCQHIRPSH-UHFFFAOYSA-N
• XLogP: -11.92
• TPSA: 1053.99 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 35
• Rotatable Bonds: 79
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2404.65
LogP ≤ 5	-11.92
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	35

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 146160137) is 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(/N)NCCCC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)O)C(C)O.

What is the InChIKey of 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NTEVJSCQHIRPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H154N30O32S/c1-56(139)87(112)103(166)135-75(46-60-22-10-5-11-23-60)98(161)131-73(45-59-20-8-4-9-21-59)97(160)129-71(47-61-28-32-63(141)33-29-61)90(153)120-51-82(145)119-52-83(146)123-78(54-138)102(165)124-65(26-16-42-117-106(113)114)89(152)121-53-84(147)122-66(24-12-14-40-108)91(154)125-68(27-17-43-118-107(115)116)92(155)133-76(49-80(110)143)101(164)134-77(50-81(111)144)100(163)132-72(44-58-18-6-3-7-19-58)96(159)126-67(25-13-15-41-109)95(158)137-88(57(2)140)104(167)128-70(37-39-86(150)151)93(156)127-69(36-38-85(148)149)94(157)130-74(48-62-30-34-64(142)35-31-62)99(162)136-79(55-170)105(168)169/h3-11,18-23,28-35,56-57,65-79,87-88,138-142,170H,12-17,24-27,36-55,108-109,112H2,1-2H3,(H2,110,143)(H2,111,144)(H,119,145)(H,120,153)(H,121,152)(H,122,147)(H,123,146)(H,124,165)(H,125,154)(H,126,159)(H,127,156)(H,128,167)(H,129,160)(H,130,157)(H,131,161)(H,132,163)(H,133,155)(H,134,164)(H,135,166)(H,136,162)(H,137,158)(H,148,149)(H,150,151)(H,168,169)(H4,113,114,117)(H4,115,116,118).

What are the key properties of 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2404.65 g/mol, XLogP of -11.92, 79 rotatable bonds, 39 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[6-amino-2-[[2-[[4-amino-2-[[4-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146160137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).