(2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide

C19H37N3O5 — CID 159171513

IUPAC(2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide
SMILESCCC(=O)NCCC[C@H](NC(=O)CC)C(=O)NCCCCC(CO)COC
InChIInChI=1S/C19H37N3O5/c1-4-17(24)20-12-8-10-16(22-18(25)5-2)19(26)21-11-7-6-9-15(13-23)14-27-3/h15-16,23H,4-14H2,1-3H3,(H,20,24)(H,21,26)(H,22,25)/t15?,16-/m0/s1
InChIKeySOKMPCQPKFLIMC-LYKKTTPLSA-N
MW387.52 g/mol
LogP0.73
Rot. Bonds16

About (2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide

(2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide (PubChem CID 159171513) has the molecular formula C19H37N3O5 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide
PubChem CID159171513
Molecular FormulaC19H37N3O5
Molecular Weight387.52 g/mol
Exact Mass387.27
IUPAC Name(2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide
SMILESCCC(=O)NCCC[C@H](NC(=O)CC)C(=O)NCCCCC(CO)COC
InChIInChI=1S/C19H37N3O5/c1-4-17(24)20-12-8-10-16(22-18(25)5-2)19(26)21-11-7-6-9-15(13-23)14-27-3/h15-16,23H,4-14H2,1-3H3,(H,20,24)(H,21,26)(H,22,25)/t15?,16-/m0/s1
InChIKeySOKMPCQPKFLIMC-LYKKTTPLSA-N
XLogP0.73
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-hydroxy-4-(hydroxymethyl)pentyl]propanamide
CID 177233499
N-butyl-2,6-bis[(2-methoxyacetyl)amino]hexanamide
CID 159839160
12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide
CID 148683335
N-ethyl-6-(methylamino)-2-(propanoylamino)hexanamide
CID 88975780
6-amino-N-octadecyl-2-(propanoylamino)hexanamide
CID 21362219
tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate
CID 140808423
N-(5-methyl-6-oxoheptyl)propanamide
CID 76588295
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89290011
N-(5,6-dihydroxyhexyl)propanamide;ethane
CID 156842187
2-[hydroxy-[(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 159224969
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide?
The IUPAC name of (2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide (CID 159171513) is (2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide.
What is the SMILES notation for (2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide?
The canonical SMILES for (2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide is CCC(=O)NCCC[C@H](NC(=O)CC)C(=O)NCCCCC(CO)COC.
What is the InChIKey of (2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide?
The InChIKey is SOKMPCQPKFLIMC-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H37N3O5/c1-4-17(24)20-12-8-10-16(22-18(25)5-2)19(26)21-11-7-6-9-15(13-23)14-27-3/h15-16,23H,4-14H2,1-3H3,(H,20,24)(H,21,26)(H,22,25)/t15?,16-/m0/s1.
What are the key properties of (2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide?
(2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide has a molecular weight of 387.52 g/mol, XLogP of 0.73, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide is sourced from PubChem (CID 159171513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).