methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate

C40H47N9O15 — CID 121438544

IUPACmethyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate
SMILESCOC(=O)CCCNC(=O)C(CCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)N(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O
InChIInChI=1S/C40H47N9O15/c1-64-35(54)19-6-20-41-36(55)26(45(40(59)30-13-5-18-34(53)49(30)63)25-9-22-43-38(57)28-11-3-16-32(51)47(28)61)14-7-23-44(39(58)29-12-4-17-33(52)48(29)62)24-8-21-42-37(56)27-10-2-15-31(50)46(27)60/h2-5,10-13,15-18,26,60-63H,6-9,14,19-25H2,1H3,(H,41,55)(H,42,56)(H,43,57)
InChIKeyBCRZEKAOWQVRPL-UHFFFAOYSA-N
MW893.86 g/mol
LogP-1.27
Rot. Bonds22

About methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate

methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate (PubChem CID 121438544) has the molecular formula C40H47N9O15 and a molecular weight of 893.86 g/mol. Its IUPAC name is methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate
PubChem CID121438544
Molecular FormulaC40H47N9O15
Molecular Weight893.86 g/mol
Exact Mass893.32
IUPAC Namemethyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate
SMILESCOC(=O)CCCNC(=O)C(CCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)N(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O
InChIInChI=1S/C40H47N9O15/c1-64-35(54)19-6-20-41-36(55)26(45(40(59)30-13-5-18-34(53)49(30)63)25-9-22-43-38(57)28-11-3-16-32(51)47(28)61)14-7-23-44(39(58)29-12-4-17-33(52)48(29)62)24-8-21-42-37(56)27-10-2-15-31(50)46(27)60/h2-5,10-13,15-18,26,60-63H,6-9,14,19-25H2,1H3,(H,41,55)(H,42,56)(H,43,57)
InChIKeyBCRZEKAOWQVRPL-UHFFFAOYSA-N
XLogP-1.27
TPSA323.14 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.86
LogP ≤ 5-1.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-benzamidobutanoate
CID 13197711
N-(3-aminopropyl)-1-hydroxy-6-oxopyridine-2-carboxamide;2,2-bis(aminomethyl)propane-1,3-diamine;1-hydroxy-6-oxopyridine-2-carboxylic acid
CID 160815095
methyl 4-[(6-chloropyridine-2-carbonyl)amino]butanoate
CID 62233867
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
methyl 4-[[2-(aminomethyl)benzoyl]amino]butanoate
CID 82546914
5-[(1-methyl-6-oxopyridine-2-carbonyl)amino]pentanoic acid
CID 120525358
methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
CID 110461887
methyl 4-(1H-indole-4-carbonylamino)butanoate
CID 60864608
methyl 4-[[5-(1-chloroethyl)furan-2-carbonyl]amino]butanoate
CID 82110491
methyl 4-[(2-benzylbenzoyl)amino]butanoate
CID 112794767

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate?
The IUPAC name of methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate (CID 121438544) is methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate.
What is the SMILES notation for methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate?
The canonical SMILES for methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate is COC(=O)CCCNC(=O)C(CCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)N(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O.
What is the InChIKey of methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate?
The InChIKey is BCRZEKAOWQVRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N9O15/c1-64-35(54)19-6-20-41-36(55)26(45(40(59)30-13-5-18-34(53)49(30)63)25-9-22-43-38(57)28-11-3-16-32(51)47(28)61)14-7-23-44(39(58)29-12-4-17-33(52)48(29)62)24-8-21-42-37(56)27-10-2-15-31(50)46(27)60/h2-5,10-13,15-18,26,60-63H,6-9,14,19-25H2,1H3,(H,41,55)(H,42,56)(H,43,57).
What are the key properties of methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate?
methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate has a molecular weight of 893.86 g/mol, XLogP of -1.27, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]butanoate is sourced from PubChem (CID 121438544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).