5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C58H100N13O23PS — CID 54748045

IUPAC5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCOC(COC(=O)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C1OC(=O)C(OP(=O)(O)O)=C1O
InChIInChI=1S/C58H100N13O23PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32-91-41(48-47(79)49(56(87)93-48)94-95(88,89)90)34-92-46(78)28-25-43(73)66-36(22-26-44(74)75)51(81)69-38(23-27-45(76)77)53(83)70-39(29-33-96-2)54(84)68-37(21-24-42(59)72)52(82)67-35(19-17-30-64-57(60)61)50(80)71-40(55(85)86)20-18-31-65-58(62)63/h35-41,48,79H,3-34H2,1-2H3,(H2,59,72)(H,66,73)(H,67,82)(H,68,84)(H,69,81)(H,70,83)(H,71,80)(H,74,75)(H,76,77)(H,85,86)(H4,60,61,64)(H4,62,63,65)(H2,88,89,90)
InChIKeyUUQDRTCBNKZNGD-UHFFFAOYSA-N
MW1410.55 g/mol
LogP-0.17
Rot. Bonds56

About 5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid

5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 54748045) has the molecular formula C58H100N13O23PS and a molecular weight of 1410.55 g/mol. Its IUPAC name is 5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid
PubChem CID54748045
Molecular FormulaC58H100N13O23PS
Molecular Weight1410.55 g/mol
Exact Mass1409.65
IUPAC Name5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCOC(COC(=O)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C1OC(=O)C(OP(=O)(O)O)=C1O
InChIInChI=1S/C58H100N13O23PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32-91-41(48-47(79)49(56(87)93-48)94-95(88,89)90)34-92-46(78)28-25-43(73)66-36(22-26-44(74)75)51(81)69-38(23-27-45(76)77)53(83)70-39(29-33-96-2)54(84)68-37(21-24-42(59)72)52(82)67-35(19-17-30-64-57(60)61)50(80)71-40(55(85)86)20-18-31-65-58(62)63/h35-41,48,79H,3-34H2,1-2H3,(H2,59,72)(H,66,73)(H,67,82)(H,68,84)(H,69,81)(H,70,83)(H,71,80)(H,74,75)(H,76,77)(H,85,86)(H4,60,61,64)(H4,62,63,65)(H2,88,89,90)
InChIKeyUUQDRTCBNKZNGD-UHFFFAOYSA-N
XLogP-0.17
TPSA607.21 Ų
H-Bond Donors17
H-Bond Acceptors21
Rotatable Bonds56
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.55
LogP ≤ 5-0.17
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1021

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

Analyze 5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 54748045) is 5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCOC(COC(=O)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C1OC(=O)C(OP(=O)(O)O)=C1O.
What is the InChIKey of 5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is UUQDRTCBNKZNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H100N13O23PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32-91-41(48-47(79)49(56(87)93-48)94-95(88,89)90)34-92-46(78)28-25-43(73)66-36(22-26-44(74)75)51(81)69-38(23-27-45(76)77)53(83)70-39(29-33-96-2)54(84)68-37(21-24-42(59)72)52(82)67-35(19-17-30-64-57(60)61)50(80)71-40(55(85)86)20-18-31-65-58(62)63/h35-41,48,79H,3-34H2,1-2H3,(H2,59,72)(H,66,73)(H,67,82)(H,68,84)(H,69,81)(H,70,83)(H,71,80)(H,74,75)(H,76,77)(H,85,86)(H4,60,61,64)(H4,62,63,65)(H2,88,89,90).
What are the key properties of 5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1410.55 g/mol, XLogP of -0.17, 56 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[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-carboxy-1-oxobutan-2-yl]amino]-4-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54748045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).