[5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium

C76H114N23O16+ — CID 58342311

About [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium

[5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium (PubChem CID 58342311) has the molecular formula C76H114N23O16+ and a molecular weight of 1605.89 g/mol. Its IUPAC name is [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium
• PubChem CID: 58342311
• Molecular Formula: C76H114N23O16+
• Molecular Weight: 1605.89 g/mol
• Exact Mass: 1604.88
• IUPAC Name: [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]cn1)NC)C(C)C)[C@@H](C)O)C(=O)N(C)C(CCC(N)=O)C(=O)[N+](C)(C)[C@@H](CCCN/C(N)=N/[H])C(=O)N(C)C(Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C76H113N23O16/c1-40(2)31-53(91-67(108)54(32-43-19-23-47(101)24-20-43)92-65(106)52(84-6)35-46-38-85-39-89-46)66(107)94-56(36-61(78)104)68(109)93-55(34-45-37-88-50-16-12-11-15-49(45)50)69(110)95-62(41(3)4)70(111)96-63(42(5)100)71(112)90-51(17-13-29-86-75(80)81)72(113)97(7)57(27-28-60(77)103)74(115)99(9,10)59(18-14-30-87-76(82)83)73(114)98(8)58(64(79)105)33-44-21-25-48(102)26-22-44/h11-12,15-16,19-26,37-42,51-59,62-63,84,88,100H,13-14,17-18,27-36H2,1-10H3,(H23-,77,78,79,80,81,82,83,85,86,87,89,90,91,92,93,94,95,96,101,102,103,104,105,106,107,108,109,110,111,112)/p+1/t42-,51+,52?,53?,54+,55?,56+,57?,58?,59+,62+,63+/m1/s1
• InChIKey: MZSJMHLJCKLBOT-HVYRYCRXSA-O
• XLogP: -3.58
• TPSA: 631.65 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 20
• Rotatable Bonds: 47
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.89
LogP ≤ 5	-3.58
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	20

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium?

The IUPAC name of [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium (CID 58342311) is [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium.

What is the SMILES notation for [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium?

The canonical SMILES for [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]cn1)NC)C(C)C)[C@@H](C)O)C(=O)N(C)C(CCC(N)=O)C(=O)[N+](C)(C)[C@@H](CCCN/C(N)=N/[H])C(=O)N(C)C(Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium?

The InChIKey is MZSJMHLJCKLBOT-HVYRYCRXSA-O. The full InChI is InChI=1S/C76H113N23O16/c1-40(2)31-53(91-67(108)54(32-43-19-23-47(101)24-20-43)92-65(106)52(84-6)35-46-38-85-39-89-46)66(107)94-56(36-61(78)104)68(109)93-55(34-45-37-88-50-16-12-11-15-49(45)50)69(110)95-62(41(3)4)70(111)96-63(42(5)100)71(112)90-51(17-13-29-86-75(80)81)72(113)97(7)57(27-28-60(77)103)74(115)99(9,10)59(18-14-30-87-76(82)83)73(114)98(8)58(64(79)105)33-44-21-25-48(102)26-22-44/h11-12,15-16,19-26,37-42,51-59,62-63,84,88,100H,13-14,17-18,27-36H2,1-10H3,(H23-,77,78,79,80,81,82,83,85,86,87,89,90,91,92,93,94,95,96,101,102,103,104,105,106,107,108,109,110,111,112)/p+1/t42-,51+,52?,53?,54+,55?,56+,57?,58?,59+,62+,63+/m1/s1.

What are the key properties of [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium?

[5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium has a molecular weight of 1605.89 g/mol, XLogP of -3.58, 47 rotatable bonds, 22 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[3-(1H-imidazol-4-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-5-oxopentanoyl]-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-methylamino]-5-carbamimidamido-1-oxopentan-2-yl]-dimethylazanium is sourced from PubChem (CID 58342311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).