5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

C112H178N36O27 — CID 91977009

About 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 91977009) has the molecular formula C112H178N36O27 and a molecular weight of 2460.88 g/mol. Its IUPAC name is 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 91977009
• Molecular Formula: C112H178N36O27
• Molecular Weight: 2460.88 g/mol
• Exact Mass: 2459.37
• IUPAC Name: 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(C)N)C(C)C)C(N)=O
• InChI: InChI=1S/C112H178N36O27/c1-57(2)46-77(102(168)147-85(56-150)107(173)132-70(90(118)156)35-23-43-125-110(119)120)139-92(158)61(8)130-100(166)80(49-64-53-128-68-30-15-13-28-66(64)68)142-97(163)73(34-19-22-42-115)136-105(171)82(51-86(117)151)144-104(170)81(50-65-54-129-69-31-16-14-29-67(65)69)143-96(162)72(33-18-21-41-114)135-94(160)71(32-17-20-40-113)134-95(161)75(37-25-45-127-112(123)124)137-103(169)79(48-63-26-11-10-12-27-63)141-99(165)76(38-39-87(152)153)138-108(174)84(55-149)146-93(159)62(9)131-109(175)89(59(5)6)148-106(172)83(52-88(154)155)145-101(167)78(47-58(3)4)140-98(164)74(133-91(157)60(7)116)36-24-44-126-111(121)122/h10-16,26-31,53-54,57-62,70-85,89,128-129,149-150H,17-25,32-52,55-56,113-116H2,1-9H3,(H2,117,151)(H2,118,156)(H,130,166)(H,131,175)(H,132,173)(H,133,157)(H,134,161)(H,135,160)(H,136,171)(H,137,169)(H,138,174)(H,139,158)(H,140,164)(H,141,165)(H,142,163)(H,143,162)(H,144,170)(H,145,167)(H,146,159)(H,147,168)(H,148,172)(H,152,153)(H,154,155)(H4,119,120,125)(H4,121,122,126)(H4,123,124,127)
• InChIKey: PIRWNASAJNPKHT-UHFFFAOYSA-N
• XLogP: -9.11
• TPSA: 1075.50 Ų
• H-Bond Donors: 40
• H-Bond Acceptors: 32
• Rotatable Bonds: 83
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2460.88
LogP ≤ 5	-9.11
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	32

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (CID 91977009) is 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCCC(NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(C)N)C(C)C)C(N)=O.

What is the InChIKey of 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PIRWNASAJNPKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H178N36O27/c1-57(2)46-77(102(168)147-85(56-150)107(173)132-70(90(118)156)35-23-43-125-110(119)120)139-92(158)61(8)130-100(166)80(49-64-53-128-68-30-15-13-28-66(64)68)142-97(163)73(34-19-22-42-115)136-105(171)82(51-86(117)151)144-104(170)81(50-65-54-129-69-31-16-14-29-67(65)69)143-96(162)72(33-18-21-41-114)135-94(160)71(32-17-20-40-113)134-95(161)75(37-25-45-127-112(123)124)137-103(169)79(48-63-26-11-10-12-27-63)141-99(165)76(38-39-87(152)153)138-108(174)84(55-149)146-93(159)62(9)131-109(175)89(59(5)6)148-106(172)83(52-88(154)155)145-101(167)78(47-58(3)4)140-98(164)74(133-91(157)60(7)116)36-24-44-126-111(121)122/h10-16,26-31,53-54,57-62,70-85,89,128-129,149-150H,17-25,32-52,55-56,113-116H2,1-9H3,(H2,117,151)(H2,118,156)(H,130,166)(H,131,175)(H,132,173)(H,133,157)(H,134,161)(H,135,160)(H,136,171)(H,137,169)(H,138,174)(H,139,158)(H,140,164)(H,141,165)(H,142,163)(H,143,162)(H,144,170)(H,145,167)(H,146,159)(H,147,168)(H,148,172)(H,152,153)(H,154,155)(H4,119,120,125)(H4,121,122,126)(H4,123,124,127).

What are the key properties of 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2460.88 g/mol, XLogP of -9.11, 83 rotatable bonds, 40 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[4-amino-1-[[6-amino-1-[[1-[[1-[[1-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91977009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).