5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid

C84H134N28O27S — CID 172873077

About 5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid

5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid (PubChem CID 172873077) has the molecular formula C84H134N28O27S and a molecular weight of 2000.23 g/mol. Its IUPAC name is 5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 172873077
• Molecular Formula: C84H134N28O27S
• Molecular Weight: 2000.23 g/mol
• Exact Mass: 1998.97
• IUPAC Name: 5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)CCCCC1SCC2NC(=O)NC21)C(C)CC)C(C)C)C(C)CC)C(=O)O
• InChI: InChI=1S/C84H134N28O27S/c1-12-38(5)64(109-59(116)19-15-14-18-56-66-55(34-140-56)108-84(139)112-66)80(135)107-54(33-113)78(133)103-47(20-23-57(85)114)72(127)97-44(11)71(126)110-63(37(3)4)79(134)105-52(28-46-31-90-36-94-46)76(131)98-41(8)68(123)95-42(9)70(125)104-51(27-45-30-89-35-93-45)75(130)99-43(10)69(124)101-49(22-25-62(120)121)74(129)111-65(39(6)13-2)81(136)106-53(29-58(86)115)77(132)102-48(21-24-61(118)119)73(128)96-40(7)67(122)92-32-60(117)100-50(82(137)138)17-16-26-91-83(87)88/h30-31,35-44,47-56,63-66,113H,12-29,32-34H2,1-11H3,(H2,85,114)(H2,86,115)(H,89,93)(H,90,94)(H,92,122)(H,95,123)(H,96,128)(H,97,127)(H,98,131)(H,99,130)(H,100,117)(H,101,124)(H,102,132)(H,103,133)(H,104,125)(H,105,134)(H,106,136)(H,107,135)(H,109,116)(H,110,126)(H,111,129)(H,118,119)(H,120,121)(H,137,138)(H4,87,88,91)(H2,108,112,139)
• InChIKey: AWIYCXJBHWWYHL-UHFFFAOYSA-N
• XLogP: -9.42
• TPSA: 873.40 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 28
• Rotatable Bonds: 64
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.23
LogP ≤ 5	-9.42
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid (CID 172873077) is 5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid is [H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)CCCCC1SCC2NC(=O)NC21)C(C)CC)C(C)C)C(C)CC)C(=O)O.

What is the InChIKey of 5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid?

The InChIKey is AWIYCXJBHWWYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H134N28O27S/c1-12-38(5)64(109-59(116)19-15-14-18-56-66-55(34-140-56)108-84(139)112-66)80(135)107-54(33-113)78(133)103-47(20-23-57(85)114)72(127)97-44(11)71(126)110-63(37(3)4)79(134)105-52(28-46-31-90-36-94-46)76(131)98-41(8)68(123)95-42(9)70(125)104-51(27-45-30-89-35-93-45)75(130)99-43(10)69(124)101-49(22-25-62(120)121)74(129)111-65(39(6)13-2)81(136)106-53(29-58(86)115)77(132)102-48(21-24-61(118)119)73(128)96-40(7)67(122)92-32-60(117)100-50(82(137)138)17-16-26-91-83(87)88/h30-31,35-44,47-56,63-66,113H,12-29,32-34H2,1-11H3,(H2,85,114)(H2,86,115)(H,89,93)(H,90,94)(H,92,122)(H,95,123)(H,96,128)(H,97,127)(H,98,131)(H,99,130)(H,100,117)(H,101,124)(H,102,132)(H,103,133)(H,104,125)(H,105,134)(H,106,136)(H,107,135)(H,109,116)(H,110,126)(H,111,129)(H,118,119)(H,120,121)(H,137,138)(H4,87,88,91)(H2,108,112,139).

What are the key properties of 5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid?

5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid has a molecular weight of 2000.23 g/mol, XLogP of -9.42, 64 rotatable bonds, 30 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-amino-1-[[1-[[1-[[2-[(4-carbamimidamido-1-carboxybutyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-[2-[2-[[2-[[2-[2-[[5-amino-2-[[3-hydroxy-2-[[3-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 172873077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).