N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide

C29H56N6O4 — CID 143986773

IUPACN-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(C/C(N)=C/N)C(=O)N[C@@H](C)C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C29H56N6O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(36)34-24(19-23(31)20-30)29(39)33-22(4)28(38)35-26(21(2)3)27(32)37/h20-22,24,26H,5-19,30-31H2,1-4H3,(H2,32,37)(H,33,39)(H,34,36)(H,35,38)/b23-20-/t22-,24?,26?/m0/s1
InChIKeyVTTXRDYPJOWEEU-GPIRAEJLSA-N
MW552.81 g/mol
LogP3.23
Rot. Bonds23

About N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide

N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide (PubChem CID 143986773) has the molecular formula C29H56N6O4 and a molecular weight of 552.81 g/mol. Its IUPAC name is N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide
PubChem CID143986773
Molecular FormulaC29H56N6O4
Molecular Weight552.81 g/mol
Exact Mass552.44
IUPAC NameN-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(C/C(N)=C/N)C(=O)N[C@@H](C)C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C29H56N6O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(36)34-24(19-23(31)20-30)29(39)33-22(4)28(38)35-26(21(2)3)27(32)37/h20-22,24,26H,5-19,30-31H2,1-4H3,(H2,32,37)(H,33,39)(H,34,36)(H,35,38)/b23-20-/t22-,24?,26?/m0/s1
InChIKeyVTTXRDYPJOWEEU-GPIRAEJLSA-N
XLogP3.23
TPSA182.43 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 53.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide with MolForge

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Launch Full Analysis

Related Compounds

trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium
CID 91435066
(9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(Z)-octadec-9-enyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide
CID 88945231
(9Z,12Z)-N-[(Z)-5-amino-4-(methylamino)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopent-4-en-2-yl]octadeca-9,12-dienamide
CID 88945332
N-[(2S)-1-[[(2S)-4-amino-5-(ethenylamino)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
CID 89066505
N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide
CID 126626894
(2S)-2-[[(2S)-2-[[(2S)-3-(2,3-dihydro-1H-imidazol-4-yl)-2-(4-methylpentanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 129136542
N-[5-(ethylamino)-1-(nonadec-1-en-2-ylamino)-5-oxopentan-2-yl]octadecanamide
CID 135127338
(8Z)-8-amino-16-cyclohexyl-1,10,14,17-tetrazabicyclo[17.3.0]docos-8-ene-2,15,18-trione
CID 139565561
N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide
CID 139994112
N-[2-(5-aminopentylamino)-4-methylpent-1-en-3-yl]-N-methylnonanamide
CID 142081021
(Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide
CID 143986772
azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide
CID 143986775

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide?
The IUPAC name of N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide (CID 143986773) is N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide.
What is the SMILES notation for N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide?
The canonical SMILES for N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(C/C(N)=C/N)C(=O)N[C@@H](C)C(=O)NC(C(N)=O)C(C)C.
What is the InChIKey of N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide?
The InChIKey is VTTXRDYPJOWEEU-GPIRAEJLSA-N. The full InChI is InChI=1S/C29H56N6O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(36)34-24(19-23(31)20-30)29(39)33-22(4)28(38)35-26(21(2)3)27(32)37/h20-22,24,26H,5-19,30-31H2,1-4H3,(H2,32,37)(H,33,39)(H,34,36)(H,35,38)/b23-20-/t22-,24?,26?/m0/s1.
What are the key properties of N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide?
N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide has a molecular weight of 552.81 g/mol, XLogP of 3.23, 23 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 143986773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).