N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide

C42H56N10O12 — CID 101455774

IUPACN-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide
SMILESCC[C@H](CN(CCN(C[C@@H](CC)NC(=O)c1cccc(=O)n1O)C[C@@H](CC)NC(=O)c1cccc(=O)n1O)C[C@@H](CC)NC(=O)c1cccc(=O)n1O)NC(=O)c1cccc(=O)n1O
InChIInChI=1S/C42H56N10O12/c1-5-27(43-39(57)31-13-9-17-35(53)49(31)61)23-47(24-28(6-2)44-40(58)32-14-10-18-36(54)50(32)62)21-22-48(25-29(7-3)45-41(59)33-15-11-19-37(55)51(33)63)26-30(8-4)46-42(60)34-16-12-20-38(56)52(34)64/h9-20,27-30,61-64H,5-8,21-26H2,1-4H3,(H,43,57)(H,44,58)(H,45,59)(H,46,60)/t27-,28-,29-,30-/m1/s1
InChIKeyIJHKLASSCQGKGM-SKKKGAJSSA-N
MW892.97 g/mol
LogP0.02
Rot. Bonds23

About N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide

N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide (PubChem CID 101455774) has the molecular formula C42H56N10O12 and a molecular weight of 892.97 g/mol. Its IUPAC name is N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide
PubChem CID101455774
Molecular FormulaC42H56N10O12
Molecular Weight892.97 g/mol
Exact Mass892.41
IUPAC NameN-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide
SMILESCC[C@H](CN(CCN(C[C@@H](CC)NC(=O)c1cccc(=O)n1O)C[C@@H](CC)NC(=O)c1cccc(=O)n1O)C[C@@H](CC)NC(=O)c1cccc(=O)n1O)NC(=O)c1cccc(=O)n1O
InChIInChI=1S/C42H56N10O12/c1-5-27(43-39(57)31-13-9-17-35(53)49(31)61)23-47(24-28(6-2)44-40(58)32-14-10-18-36(54)50(32)62)21-22-48(25-29(7-3)45-41(59)33-15-11-19-37(55)51(33)63)26-30(8-4)46-42(60)34-16-12-20-38(56)52(34)64/h9-20,27-30,61-64H,5-8,21-26H2,1-4H3,(H,43,57)(H,44,58)(H,45,59)(H,46,60)/t27-,28-,29-,30-/m1/s1
InChIKeyIJHKLASSCQGKGM-SKKKGAJSSA-N
XLogP0.02
TPSA291.80 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.97
LogP ≤ 50.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide with MolForge

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Related Compounds

N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide
CID 119037362
N-[2-[[bis[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]amino]methyl-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-hydroxy-6-oxopyridine-2-carboxamide;N-[2-[2,4-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]pentoxy]ethyl]-1-hydroxy-6-methylidenepyridine-2-carboxamide
CID 158191064
1-cyclopropyl-N-hex-5-yn-3-ylpyrrole-2-carboxamide
CID 115970025
N-[(2S)-1-(dimethylamino)butan-2-yl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 95230924
N-[(2R)-1-hydroxybutan-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 104940018
N-[(2S)-1-hydroxybutan-2-yl]-3-phenylimidazole-4-carboxamide
CID 93033612
N-(1-aminopentan-3-yl)-2-methylpyrazole-3-carboxamide
CID 62921299
N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547
2-(3-amino-2-oxo-1-pyridinyl)-N-pentan-3-ylacetamide
CID 62102777
N-(1-chlorobutan-2-yl)-2-methylbenzamide
CID 114294187
2-amino-3-methyl-N-pentan-3-ylbenzamide
CID 16772224
3-hydroxy-N-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]pentyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 69382109

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The IUPAC name of N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide (CID 101455774) is N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide is CC[C@H](CN(CCN(C[C@@H](CC)NC(=O)c1cccc(=O)n1O)C[C@@H](CC)NC(=O)c1cccc(=O)n1O)C[C@@H](CC)NC(=O)c1cccc(=O)n1O)NC(=O)c1cccc(=O)n1O.
What is the InChIKey of N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The InChIKey is IJHKLASSCQGKGM-SKKKGAJSSA-N. The full InChI is InChI=1S/C42H56N10O12/c1-5-27(43-39(57)31-13-9-17-35(53)49(31)61)23-47(24-28(6-2)44-40(58)32-14-10-18-36(54)50(32)62)21-22-48(25-29(7-3)45-41(59)33-15-11-19-37(55)51(33)63)26-30(8-4)46-42(60)34-16-12-20-38(56)52(34)64/h9-20,27-30,61-64H,5-8,21-26H2,1-4H3,(H,43,57)(H,44,58)(H,45,59)(H,46,60)/t27-,28-,29-,30-/m1/s1.
What are the key properties of N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide?
N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide has a molecular weight of 892.97 g/mol, XLogP of 0.02, 23 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-[bis[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]ethyl-[(2R)-2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl]amino]butan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 101455774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).