N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide

C20H36N2O4 — CID 71495651

IUPACN-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
InChIInChI=1S/C20H36N2O4/c1-7-8-9-10-16(23)22-17(14(4)5)19(25)21-15(11-13(2)3)18(24)20(6)12-26-20/h13-15,17H,7-12H2,1-6H3,(H,21,25)(H,22,23)/t15-,17-,20+/m0/s1
InChIKeyUNQCFUGVQQHRQW-RIFZZMRRSA-N
MW368.52 g/mol
LogP2.60
Rot. Bonds12

About N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide

N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide (PubChem CID 71495651) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
PubChem CID71495651
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC NameN-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
InChIInChI=1S/C20H36N2O4/c1-7-8-9-10-16(23)22-17(14(4)5)19(25)21-15(11-13(2)3)18(24)20(6)12-26-20/h13-15,17H,7-12H2,1-6H3,(H,21,25)(H,22,23)/t15-,17-,20+/m0/s1
InChIKeyUNQCFUGVQQHRQW-RIFZZMRRSA-N
XLogP2.60
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-3-acetamido-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 71495649
N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide
CID 144509201
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
N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide
CID 123837215
(2S)-2-amino-3-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]butanamide
CID 89426682
[4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid
CID 146442579
(2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide
CID 102127825
[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
CID 122640384
N-[(3S)-2-methyl-4-oxopentan-3-yl]decanamide
CID 158440925
(2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide
CID 158244020
(2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 126704336
2-formamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]acetamide
CID 130371017

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
The IUPAC name of N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide (CID 71495651) is N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide is CCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
The InChIKey is UNQCFUGVQQHRQW-RIFZZMRRSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-7-8-9-10-16(23)22-17(14(4)5)19(25)21-15(11-13(2)3)18(24)20(6)12-26-20/h13-15,17H,7-12H2,1-6H3,(H,21,25)(H,22,23)/t15-,17-,20+/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide has a molecular weight of 368.52 g/mol, XLogP of 2.60, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 71495651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).