[butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate

C55H68N12O16 — CID 166924306

IUPAC[butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate
SMILESCCCC(=O)N(C=O)OC(=O)CCC(=O)Nc1ccc(CC(CN(CCNC(=O)c2ccn(C)c(=O)c2)CCNC(=O)c2ccn(C)c(=O)c2O)CN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)cc1
InChIInChI=1S/C55H68N12O16/c1-6-7-43(70)67(34-68)83-45(72)13-12-42(69)60-38-10-8-35(9-11-38)30-36(32-65(26-18-56-49(76)37-14-22-61(2)44(71)31-37)27-19-57-50(77)39-15-23-62(3)53(80)46(39)73)33-66(28-20-58-51(78)40-16-24-63(4)54(81)47(40)74)29-21-59-52(79)41-17-25-64(5)55(82)48(41)75/h8-11,14-17,22-25,31,34,36,73-75H,6-7,12-13,18-21,26-30,32-33H2,1-5H3,(H,56,76)(H,57,77)(H,58,78)(H,59,79)(H,60,69)
InChIKeyITAQULFJPLEJOK-UHFFFAOYSA-N
MW1153.22 g/mol
LogP-0.96
Rot. Bonds29

About [butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate

[butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate (PubChem CID 166924306) has the molecular formula C55H68N12O16 and a molecular weight of 1153.22 g/mol. Its IUPAC name is [butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate
PubChem CID166924306
Molecular FormulaC55H68N12O16
Molecular Weight1153.22 g/mol
Exact Mass1152.49
IUPAC Name[butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate
SMILESCCCC(=O)N(C=O)OC(=O)CCC(=O)Nc1ccc(CC(CN(CCNC(=O)c2ccn(C)c(=O)c2)CCNC(=O)c2ccn(C)c(=O)c2O)CN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)cc1
InChIInChI=1S/C55H68N12O16/c1-6-7-43(70)67(34-68)83-45(72)13-12-42(69)60-38-10-8-35(9-11-38)30-36(32-65(26-18-56-49(76)37-14-22-61(2)44(71)31-37)27-19-57-50(77)39-15-23-62(3)53(80)46(39)73)33-66(28-20-58-51(78)40-16-24-63(4)54(81)47(40)74)29-21-59-52(79)41-17-25-64(5)55(82)48(41)75/h8-11,14-17,22-25,31,34,36,73-75H,6-7,12-13,18-21,26-30,32-33H2,1-5H3,(H,56,76)(H,57,77)(H,58,78)(H,59,79)(H,60,69)
InChIKeyITAQULFJPLEJOK-UHFFFAOYSA-N
XLogP-0.96
TPSA364.35 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate with MolForge

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Related Compounds

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
N-[2-[ethyl(propyl)amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 103719329
N-[2-[[2-[(4-aminophenyl)methyl]-3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide;N-[2-[[2-[(4-aminophenyl)methyl]-3-[bis[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]propyl]-[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]ethyl]-1-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxamide;N-[2-[[2-[[bis[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-(4-nitrophenyl)propyl]-[2-[(1-methyl-2-oxo-3-phenylmethoxypyridine-4-carbonyl)amino]ethyl]amino]ethyl]-1-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxamide
CID 157460255
6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid
CID 69382105
methyl 4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutanoate
CID 108797576
N-butyl-1-methyl-2-oxopyridine-4-carboxamide
CID 35555679
3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid
CID 121426828
1-N-[2-[bis(2-aminoethyl)amino]ethyl]-2,3-dihydroxy-4-N,4-N-bis[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]benzene-1,4-dicarboxamide
CID 101422518
3-hydroxy-N-[2-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-[(4-isothiocyanatophenyl)carbamothioylamino]hexyl]amino]ethyl-[2-[1-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)ethenylamino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 142414746
N-(4-ethoxyphenyl)-1-methyl-2-oxopyridine-4-carboxamide
CID 103610716
N-[2-[2-[2-(3-aminopropanoylamino)ethyl-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[4-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)-4-oxobutyl]amino]ethyl]amino]ethyl-[4-(1,3-dimethyl-2-oxo-4-pyridinyl)-4-oxobutyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
CID 160519867
3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate
CID 102186161

Frequently Asked Questions

What is the IUPAC name of [butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate?
The IUPAC name of [butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate (CID 166924306) is [butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate.
What is the SMILES notation for [butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate?
The canonical SMILES for [butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate is CCCC(=O)N(C=O)OC(=O)CCC(=O)Nc1ccc(CC(CN(CCNC(=O)c2ccn(C)c(=O)c2)CCNC(=O)c2ccn(C)c(=O)c2O)CN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)cc1.
What is the InChIKey of [butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate?
The InChIKey is ITAQULFJPLEJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68N12O16/c1-6-7-43(70)67(34-68)83-45(72)13-12-42(69)60-38-10-8-35(9-11-38)30-36(32-65(26-18-56-49(76)37-14-22-61(2)44(71)31-37)27-19-57-50(77)39-15-23-62(3)53(80)46(39)73)33-66(28-20-58-51(78)40-16-24-63(4)54(81)47(40)74)29-21-59-52(79)41-17-25-64(5)55(82)48(41)75/h8-11,14-17,22-25,31,34,36,73-75H,6-7,12-13,18-21,26-30,32-33H2,1-5H3,(H,56,76)(H,57,77)(H,58,78)(H,59,79)(H,60,69).
What are the key properties of [butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate?
[butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate has a molecular weight of 1153.22 g/mol, XLogP of -0.96, 29 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] 4-[4-[2-[[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]methyl]-3-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 166924306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).