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

C20H36N2O5 — CID 100996767

IUPACN-[(2S)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
SMILESCC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C20H36N2O5/c1-13(2)8-6-7-9-17(24)21-16(11-23)19(26)22-15(10-14(3)4)18(25)20(5)12-27-20/h13-16,23H,6-12H2,1-5H3,(H,21,24)(H,22,26)/t15-,16-,20+/m0/s1
InChIKeyOFZYEGPYUKADTM-TWOQFEAHSA-N
MW384.52 g/mol
LogP1.57
Rot. Bonds13

About 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

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 (PubChem CID 100996767) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
PubChem CID100996767
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC NameN-[(2S)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
SMILESCC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C20H36N2O5/c1-13(2)8-6-7-9-17(24)21-16(11-23)19(26)22-15(10-14(3)4)18(25)20(5)12-27-20/h13-16,23H,6-12H2,1-5H3,(H,21,24)(H,22,26)/t15-,16-,20+/m0/s1
InChIKeyOFZYEGPYUKADTM-TWOQFEAHSA-N
XLogP1.57
TPSA108.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide 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-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
CID 14798600
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-[(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
2-[[(2S)-2-[5-(dimethylamino)pentanoylamino]-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 87415438
(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
2-formamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]acetamide
CID 130371017
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59706028
[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
CID 122640384
[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-amino-3-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]butanamide
CID 89426682
4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 118582646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of 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?
The InChIKey is OFZYEGPYUKADTM-TWOQFEAHSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-13(2)8-6-7-9-17(24)21-16(11-23)19(26)22-15(10-14(3)4)18(25)20(5)12-27-20/h13-16,23H,6-12H2,1-5H3,(H,21,24)(H,22,26)/t15-,16-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 384.52 g/mol, XLogP of 1.57, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100996767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).