5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid

C42H68N13O24PS — CID 54749528

About 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid

5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 54749528) has the molecular formula C42H68N13O24PS and a molecular weight of 1202.11 g/mol. Its IUPAC name is 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 54749528
• Molecular Formula: C42H68N13O24PS
• Molecular Weight: 1202.11 g/mol
• Exact Mass: 1201.40
• IUPAC Name: 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NOC(=O)CCC(=O)OCC(O)C1OC(=O)C(OP(=O)(O)O)=C1O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C42H68N13O24PS/c1-81-17-14-22(37(68)51-20(6-9-26(43)57)35(66)50-19(4-2-15-48-41(44)45)34(65)54-24(39(70)71)5-3-16-49-42(46)47)53-36(67)21(7-10-27(58)59)52-38(69)23(8-11-28(60)61)55-78-30(63)13-12-29(62)76-18-25(56)32-31(64)33(40(72)77-32)79-80(73,74)75/h19-25,32,55-56,64H,2-18H2,1H3,(H2,43,57)(H,50,66)(H,51,68)(H,52,69)(H,53,67)(H,54,65)(H,58,59)(H,60,61)(H,70,71)(H4,44,45,48)(H4,46,47,49)(H2,73,74,75)
• InChIKey: AKOKOUDGEFEXFE-UHFFFAOYSA-N
• XLogP: -6.74
• TPSA: 627.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.11
LogP ≤ 5	-6.74
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid (CID 54749528) is 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NOC(=O)CCC(=O)OCC(O)C1OC(=O)C(OP(=O)(O)O)=C1O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is AKOKOUDGEFEXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N13O24PS/c1-81-17-14-22(37(68)51-20(6-9-26(43)57)35(66)50-19(4-2-15-48-41(44)45)34(65)54-24(39(70)71)5-3-16-49-42(46)47)53-36(67)21(7-10-27(58)59)52-38(69)23(8-11-28(60)61)55-78-30(63)13-12-29(62)76-18-25(56)32-31(64)33(40(72)77-32)79-80(73,74)75/h19-25,32,55-56,64H,2-18H2,1H3,(H2,43,57)(H,50,66)(H,51,68)(H,52,69)(H,53,67)(H,54,65)(H,58,59)(H,60,61)(H,70,71)(H4,44,45,48)(H4,46,47,49)(H2,73,74,75).

What are the key properties of 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid?

5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1202.11 g/mol, XLogP of -6.74, 41 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[5-amino-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[[4-carboxy-2-[[4-[2-hydroxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54749528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).