2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide

C46H70N8O12 — CID 178056449

IUPAC2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide
SMILESCC(C)C(N)C=O.CNCC(=O)Nc1ccc(NC)cc1.CO.Cc1cc(O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c(OCCCC(=O)Nc2cc(C=O)n(C)c2)cc1/N=C/[C@@H]1CCCCN1C=O
InChIInChI=1S/C30H40N4O9.C10H15N3O.C5H11NO.CH4O/c1-19-10-26(42-29-13-24(38)30(40)27(17-36)43-29)25(12-23(19)31-14-21-6-3-4-8-34(21)18-37)41-9-5-7-28(39)32-20-11-22(16-35)33(2)15-20;1-11-7-10(14)13-9-5-3-8(12-2)4-6-9;1-4(2)5(6)3-7;1-2/h10-12,14-16,18,21,24,27,29-30,36,38,40H,3-9,13,17H2,1-2H3,(H,32,39);3-6,11-12H,7H2,1-2H3,(H,13,14);3-5H,6H2,1-2H3;2H,1H3/b31-14+;;;/t21-,24+,27+,29+,30+;;;/m0.../s1
InChIKeyKJDVGEUFYHOVSF-UWEOZFSISA-N
MW927.11 g/mol
LogP2.53
Rot. Bonds19

About 2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide

2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide (PubChem CID 178056449) has the molecular formula C46H70N8O12 and a molecular weight of 927.11 g/mol. Its IUPAC name is 2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide
PubChem CID178056449
Molecular FormulaC46H70N8O12
Molecular Weight927.11 g/mol
Exact Mass926.51
IUPAC Name2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide
SMILESCC(C)C(N)C=O.CNCC(=O)Nc1ccc(NC)cc1.CO.Cc1cc(O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c(OCCCC(=O)Nc2cc(C=O)n(C)c2)cc1/N=C/[C@@H]1CCCCN1C=O
InChIInChI=1S/C30H40N4O9.C10H15N3O.C5H11NO.CH4O/c1-19-10-26(42-29-13-24(38)30(40)27(17-36)43-29)25(12-23(19)31-14-21-6-3-4-8-34(21)18-37)41-9-5-7-28(39)32-20-11-22(16-35)33(2)15-20;1-11-7-10(14)13-9-5-3-8(12-2)4-6-9;1-4(2)5(6)3-7;1-2/h10-12,14-16,18,21,24,27,29-30,36,38,40H,3-9,13,17H2,1-2H3,(H,32,39);3-6,11-12H,7H2,1-2H3,(H,13,14);3-5H,6H2,1-2H3;2H,1H3/b31-14+;;;/t21-,24+,27+,29+,30+;;;/m0.../s1
InChIKeyKJDVGEUFYHOVSF-UWEOZFSISA-N
XLogP2.53
TPSA288.63 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.11
LogP ≤ 52.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide 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

N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-2-hydroxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide;N-methylaniline
CID 178056483
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 129237281
4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[1-methyl-5-(morpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 129237508
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 129237096
4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide
CID 145279784
N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide
CID 145424983
4-(5-formamido-4-formyl-2-methoxyphenoxy)-N-(5-formyl-1-methylpyrrol-3-yl)butanamide
CID 178056548
methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 142617340
5-[[[4-[4-[[(6aS)-2-methyl-12-methylidene-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-aminomethylidene]amino]-N-(4-aminophenyl)-1-benzothiophene-2-carboxamide
CID 145264040
4-amino-N-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]butanamide;dihydrochloride
CID 119889617
4-[3-(methylamino)piperidin-1-yl]-N-(3-methylphenyl)butanamide
CID 62546343
N-[11-oxo-11-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]undecyl]cyclohexanecarboxamide
CID 132516848

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide?
The IUPAC name of 2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide (CID 178056449) is 2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide.
What is the SMILES notation for 2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide?
The canonical SMILES for 2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide is CC(C)C(N)C=O.CNCC(=O)Nc1ccc(NC)cc1.CO.Cc1cc(O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c(OCCCC(=O)Nc2cc(C=O)n(C)c2)cc1/N=C/[C@@H]1CCCCN1C=O.
What is the InChIKey of 2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide?
The InChIKey is KJDVGEUFYHOVSF-UWEOZFSISA-N. The full InChI is InChI=1S/C30H40N4O9.C10H15N3O.C5H11NO.CH4O/c1-19-10-26(42-29-13-24(38)30(40)27(17-36)43-29)25(12-23(19)31-14-21-6-3-4-8-34(21)18-37)41-9-5-7-28(39)32-20-11-22(16-35)33(2)15-20;1-11-7-10(14)13-9-5-3-8(12-2)4-6-9;1-4(2)5(6)3-7;1-2/h10-12,14-16,18,21,24,27,29-30,36,38,40H,3-9,13,17H2,1-2H3,(H,32,39);3-6,11-12H,7H2,1-2H3,(H,13,14);3-5H,6H2,1-2H3;2H,1H3/b31-14+;;;/t21-,24+,27+,29+,30+;;;/m0.../s1.
What are the key properties of 2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide?
2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide has a molecular weight of 927.11 g/mol, XLogP of 2.53, 19 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide is sourced from PubChem (CID 178056449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).