N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide

C35H50N4O3 — CID 123267962

IUPACN-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccnc2)C(C)C)CC1
InChIInChI=1S/C35H50N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(40)38-25-27-39(28-26-38)35(42)33(30(2)3)37-34(41)31-22-21-24-36-29-31/h5-6,8-9,11-12,14-15,17-18,21-22,24,29-30,33H,4,7,10,13,16,19-20,23,25-28H2,1-3H3,(H,37,41)/t33-/m0/s1
InChIKeyVUGBFMFAWJTNTN-XIFFEERXSA-N
MW574.81 g/mol
LogP6.43
Rot. Bonds17

About N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide (PubChem CID 123267962) has the molecular formula C35H50N4O3 and a molecular weight of 574.81 g/mol. Its IUPAC name is N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
PubChem CID123267962
Molecular FormulaC35H50N4O3
Molecular Weight574.81 g/mol
Exact Mass574.39
IUPAC NameN-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccnc2)C(C)C)CC1
InChIInChI=1S/C35H50N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(40)38-25-27-39(28-26-38)35(42)33(30(2)3)37-34(41)31-22-21-24-36-29-31/h5-6,8-9,11-12,14-15,17-18,21-22,24,29-30,33H,4,7,10,13,16,19-20,23,25-28H2,1-3H3,(H,37,41)/t33-/m0/s1
InChIKeyVUGBFMFAWJTNTN-XIFFEERXSA-N
XLogP6.43
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 64950
CID 64950
CID 5497
CID 5497
CID 4487
CID 4487
CID 6914657
CID 6914657
CID 71919
CID 71919
CID 71234
CID 71234
CID 68499
CID 68499
CID 155586901
CID 155586901
CID 78007
CID 78007
CID 202725
CID 202725
CID 72551298
CID 72551298
CID 91810435
CID 91810435

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide (CID 123267962) is N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccnc2)C(C)C)CC1.
What is the InChIKey of N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The InChIKey is VUGBFMFAWJTNTN-XIFFEERXSA-N. The full InChI is InChI=1S/C35H50N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(40)38-25-27-39(28-26-38)35(42)33(30(2)3)37-34(41)31-22-21-24-36-29-31/h5-6,8-9,11-12,14-15,17-18,21-22,24,29-30,33H,4,7,10,13,16,19-20,23,25-28H2,1-3H3,(H,37,41)/t33-/m0/s1.
What are the key properties of N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide has a molecular weight of 574.81 g/mol, XLogP of 6.43, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 123267962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).