(2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide

C30H51N5O5 — CID 122219551

IUPAC(2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide
SMILESCCCCCCCCCCCCCC(=O)NN[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)C1=C(C)C2(CC2)NC1=O
InChIInChI=1S/C30H51N5O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(38)35-34-23(20-25(31)37)28(39)32-21(2)16-17-24(36)27-22(3)30(18-19-30)33-29(27)40/h21,23,34H,4-20H2,1-3H3,(H2,31,37)(H,32,39)(H,33,40)(H,35,38)/t21-,23+/m0/s1
InChIKeyUZALEFXSSZDOFP-JTHBVZDNSA-N
MW561.77 g/mol
LogP3.39
Rot. Bonds22

About (2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide

(2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide (PubChem CID 122219551) has the molecular formula C30H51N5O5 and a molecular weight of 561.77 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide
PubChem CID122219551
Molecular FormulaC30H51N5O5
Molecular Weight561.77 g/mol
Exact Mass561.39
IUPAC Name(2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide
SMILESCCCCCCCCCCCCCC(=O)NN[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)C1=C(C)C2(CC2)NC1=O
InChIInChI=1S/C30H51N5O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(38)35-34-23(20-25(31)37)28(39)32-21(2)16-17-24(36)27-22(3)30(18-19-30)33-29(27)40/h21,23,34H,4-20H2,1-3H3,(H2,31,37)(H,32,39)(H,33,40)(H,35,38)/t21-,23+/m0/s1
InChIKeyUZALEFXSSZDOFP-JTHBVZDNSA-N
XLogP3.39
TPSA159.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.77
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[[2-[6-[(4S)-4-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 138983587
N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide
CID 163062631
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 163366810
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
(decanoylamino)urea
CID 65426818
(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid
CID 175700078
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
N-pentan-2-ylundecanamide
CID 173258559

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide?
The IUPAC name of (2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide (CID 122219551) is (2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide is CCCCCCCCCCCCCC(=O)NN[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)C1=C(C)C2(CC2)NC1=O.
What is the InChIKey of (2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide?
The InChIKey is UZALEFXSSZDOFP-JTHBVZDNSA-N. The full InChI is InChI=1S/C30H51N5O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(38)35-34-23(20-25(31)37)28(39)32-21(2)16-17-24(36)27-22(3)30(18-19-30)33-29(27)40/h21,23,34H,4-20H2,1-3H3,(H2,31,37)(H,32,39)(H,33,40)(H,35,38)/t21-,23+/m0/s1.
What are the key properties of (2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide?
(2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide has a molecular weight of 561.77 g/mol, XLogP of 3.39, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-5-(7-methyl-5-oxo-4-azaspiro[2.4]hept-6-en-6-yl)-5-oxopentan-2-yl]-2-(2-tetradecanoylhydrazinyl)butanediamide is sourced from PubChem (CID 122219551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).