N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide

C34H52N6O4 — CID 123670207

IUPACN-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide
SMILESCC(C)C(NCCCCCCCCCCCCNC(C(=O)NC(=O)c1ccncc1)C(C)C)C(=O)NC(=O)c1ccncc1
InChIInChI=1S/C34H52N6O4/c1-25(2)29(33(43)39-31(41)27-15-21-35-22-16-27)37-19-13-11-9-7-5-6-8-10-12-14-20-38-30(26(3)4)34(44)40-32(42)28-17-23-36-24-18-28/h15-18,21-26,29-30,37-38H,5-14,19-20H2,1-4H3,(H,39,41,43)(H,40,42,44)
InChIKeyXPXJYLNQTWFCOD-UHFFFAOYSA-N
MW608.83 g/mol
LogP4.82
Rot. Bonds21

About N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide

N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide (PubChem CID 123670207) has the molecular formula C34H52N6O4 and a molecular weight of 608.83 g/mol. Its IUPAC name is N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide
PubChem CID123670207
Molecular FormulaC34H52N6O4
Molecular Weight608.83 g/mol
Exact Mass608.41
IUPAC NameN-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide
SMILESCC(C)C(NCCCCCCCCCCCCNC(C(=O)NC(=O)c1ccncc1)C(C)C)C(=O)NC(=O)c1ccncc1
InChIInChI=1S/C34H52N6O4/c1-25(2)29(33(43)39-31(41)27-15-21-35-22-16-27)37-19-13-11-9-7-5-6-8-10-12-14-20-38-30(26(3)4)34(44)40-32(42)28-17-23-36-24-18-28/h15-18,21-26,29-30,37-38H,5-14,19-20H2,1-4H3,(H,39,41,43)(H,40,42,44)
InChIKeyXPXJYLNQTWFCOD-UHFFFAOYSA-N
XLogP4.82
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.83
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[2-[14-[[1-oxo-1-(pyridine-4-carbonylamino)propan-2-yl]amino]tetradecylamino]propanoyl]pyridine-4-carboxamide
CID 123825309
N-[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]pyridine-4-carboxamide
CID 67387222
N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 130272140
N-hexylpyridine-4-carboxamide
CID 3423732
N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 90148624
N-pentylpyridine-4-carboxamide
CID 2307296
N-(1-amino-3-methyl-1-oxobutan-2-yl)pyridine-4-carboxamide
CID 77389901
N-butylpyridine-4-carboxamide
CID 5030535
3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid
CID 60890928
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
N'-undecylpyridine-4-carbohydrazide
CID 27387
N-(4-aminooxybutyl)pyridine-4-carboxamide
CID 139932357

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide (CID 123670207) is N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide is CC(C)C(NCCCCCCCCCCCCNC(C(=O)NC(=O)c1ccncc1)C(C)C)C(=O)NC(=O)c1ccncc1.
What is the InChIKey of N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide?
The InChIKey is XPXJYLNQTWFCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N6O4/c1-25(2)29(33(43)39-31(41)27-15-21-35-22-16-27)37-19-13-11-9-7-5-6-8-10-12-14-20-38-30(26(3)4)34(44)40-32(42)28-17-23-36-24-18-28/h15-18,21-26,29-30,37-38H,5-14,19-20H2,1-4H3,(H,39,41,43)(H,40,42,44).
What are the key properties of N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide?
N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide has a molecular weight of 608.83 g/mol, XLogP of 4.82, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-[12-[[3-methyl-1-oxo-1-(pyridine-4-carbonylamino)butan-2-yl]amino]dodecylamino]butanoyl]pyridine-4-carboxamide is sourced from PubChem (CID 123670207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).