(2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide

C17H36N4O4 — CID 139456257

IUPAC(2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide
SMILESCCCC[C@H](NC(O)C(N[C@H](C)O)C(C)C)C(=O)NCCCC(N)=O
InChIInChI=1S/C17H36N4O4/c1-5-6-8-13(16(24)19-10-7-9-14(18)23)21-17(25)15(11(2)3)20-12(4)22/h11-13,15,17,20-22,25H,5-10H2,1-4H3,(H2,18,23)(H,19,24)/t12-,13-,15?,17?/m0/s1
InChIKeyWSZLCEUDOAFUNW-CFUBCSQMSA-N
MW360.50 g/mol
LogP-0.21
Rot. Bonds14

About (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide

(2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide (PubChem CID 139456257) has the molecular formula C17H36N4O4 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide
PubChem CID139456257
Molecular FormulaC17H36N4O4
Molecular Weight360.50 g/mol
Exact Mass360.27
IUPAC Name(2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide
SMILESCCCC[C@H](NC(O)C(N[C@H](C)O)C(C)C)C(=O)NCCCC(N)=O
InChIInChI=1S/C17H36N4O4/c1-5-6-8-13(16(24)19-10-7-9-14(18)23)21-17(25)15(11(2)3)20-12(4)22/h11-13,15,17,20-22,25H,5-10H2,1-4H3,(H2,18,23)(H,19,24)/t12-,13-,15?,17?/m0/s1
InChIKeyWSZLCEUDOAFUNW-CFUBCSQMSA-N
XLogP-0.21
TPSA136.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide with MolForge

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Related Compounds

[4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea
CID 155015190
methyl 2-[[1-hydroxy-3-methyl-2-(methylamino)butyl]amino]heptanoate
CID 145019284
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
CID 106239123
octadecanamide;bis(propan-2-ol)
CID 90014672
N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide
CID 107023481
4-[(4-amino-4-oxobutyl)carbamoylamino]-2-methylbutanoic acid
CID 80540555
4-(2-aminohexanoylamino)butanoic acid
CID 61157473
4-(2-methylpentanoylamino)butanoic acid
CID 43209777
2-[(3-amino-3-oxopropyl)amino]-N-pentylpropanamide
CID 43553504
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
2-methylhexanamide
CID 2828737

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide?
The IUPAC name of (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide (CID 139456257) is (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide?
The canonical SMILES for (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide is CCCC[C@H](NC(O)C(N[C@H](C)O)C(C)C)C(=O)NCCCC(N)=O.
What is the InChIKey of (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide?
The InChIKey is WSZLCEUDOAFUNW-CFUBCSQMSA-N. The full InChI is InChI=1S/C17H36N4O4/c1-5-6-8-13(16(24)19-10-7-9-14(18)23)21-17(25)15(11(2)3)20-12(4)22/h11-13,15,17,20-22,25H,5-10H2,1-4H3,(H2,18,23)(H,19,24)/t12-,13-,15?,17?/m0/s1.
What are the key properties of (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide?
(2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide has a molecular weight of 360.50 g/mol, XLogP of -0.21, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide is sourced from PubChem (CID 139456257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).