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

C25H44N4O6 — CID 71495649

IUPACN-[(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
SMILESCCCCCC(=O)N[C@H](C(=O)N[C@@H](CNC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
InChIInChI=1S/C25H44N4O6/c1-8-9-10-11-20(31)29-21(16(4)5)24(34)28-19(13-26-17(6)30)23(33)27-18(12-15(2)3)22(32)25(7)14-35-25/h15-16,18-19,21H,8-14H2,1-7H3,(H,26,30)(H,27,33)(H,28,34)(H,29,31)/t18-,19-,21-,25+/m0/s1
InChIKeyHGFGLRIJVVZBMQ-SHNDDRJUSA-N
MW496.65 g/mol
LogP1.22
Rot. Bonds16

About 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

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 (PubChem CID 71495649) has the molecular formula C25H44N4O6 and a molecular weight of 496.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID71495649
Molecular FormulaC25H44N4O6
Molecular Weight496.65 g/mol
Exact Mass496.33
IUPAC NameN-[(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
SMILESCCCCCC(=O)N[C@H](C(=O)N[C@@H](CNC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
InChIInChI=1S/C25H44N4O6/c1-8-9-10-11-20(31)29-21(16(4)5)24(34)28-19(13-26-17(6)30)23(33)27-18(12-15(2)3)22(32)25(7)14-35-25/h15-16,18-19,21H,8-14H2,1-7H3,(H,26,30)(H,27,33)(H,28,34)(H,29,31)/t18-,19-,21-,25+/m0/s1
InChIKeyHGFGLRIJVVZBMQ-SHNDDRJUSA-N
XLogP1.22
TPSA146.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide
CID 144509201
[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)-2-[[(2S)-2-[[(2S)-2-acetamido-2-phosphanylacetyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
CID 163627635
(2S)-2-amino-3-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]butanamide
CID 89426682
(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)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide
CID 137350125
(2S)-N-[(4S)-2-amino-3,3-dihydroxy-2,6-dimethylheptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide
CID 72710573

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(=O)N[C@H](C(=O)N[C@@H](CNC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C.
What is the InChIKey of 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?
The InChIKey is HGFGLRIJVVZBMQ-SHNDDRJUSA-N. The full InChI is InChI=1S/C25H44N4O6/c1-8-9-10-11-20(31)29-21(16(4)5)24(34)28-19(13-26-17(6)30)23(33)27-18(12-15(2)3)22(32)25(7)14-35-25/h15-16,18-19,21H,8-14H2,1-7H3,(H,26,30)(H,27,33)(H,28,34)(H,29,31)/t18-,19-,21-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.65 g/mol, XLogP of 1.22, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71495649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).