N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide

C20H34N2O6 — CID 14798600

IUPACN-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
SMILESC=C(C)CC(NC(=O)[C@H](CO)NC(=O)CCCCC(C)C)C(=O)C1(CO)CO1
InChIInChI=1S/C20H34N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13,15-16,23-24H,3,5-12H2,1-2,4H3,(H,21,25)(H,22,27)/t15?,16-,20?/m0/s1
InChIKeyZPLVYYNMRMBNGE-NGEICVOHSA-N
MW398.50 g/mol
LogP0.46
Rot. Bonds14

About N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide

N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide (PubChem CID 14798600) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
PubChem CID14798600
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC NameN-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
SMILESC=C(C)CC(NC(=O)[C@H](CO)NC(=O)CCCCC(C)C)C(=O)C1(CO)CO1
InChIInChI=1S/C20H34N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13,15-16,23-24H,3,5-12H2,1-2,4H3,(H,21,25)(H,22,27)/t15?,16-,20?/m0/s1
InChIKeyZPLVYYNMRMBNGE-NGEICVOHSA-N
XLogP0.46
TPSA128.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
CID 100996767
[3-[[(2R)-3-hydroxy-1-(5-methylhexylamino)-1-oxopropan-2-yl]amino]-3-oxopropyl]azanide;rubidium(1+)
CID 171639589
3-benzyl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 76574032
N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 142265112
3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 89131893
(2S)-2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-N-[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide
CID 90960988
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxy-N-[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]propanamide
CID 142265078
N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 76573861
N-(1-hydroxypropan-2-yl)-18-methylnonadecanamide
CID 18431763
(2S)-3-hydroxy-2-(4-methylpentanoylamino)propanoic acid
CID 28778534
N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide
CID 76573950
4-diphenylphosphoryl-N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 76574022

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide (CID 14798600) is N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide is C=C(C)CC(NC(=O)[C@H](CO)NC(=O)CCCCC(C)C)C(=O)C1(CO)CO1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide?
The InChIKey is ZPLVYYNMRMBNGE-NGEICVOHSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13,15-16,23-24H,3,5-12H2,1-2,4H3,(H,21,25)(H,22,27)/t15?,16-,20?/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide?
N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide has a molecular weight of 398.50 g/mol, XLogP of 0.46, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide is sourced from PubChem (CID 14798600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).