2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide

C20H34FN3O4 — CID 71029306

IUPAC2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide
SMILESCN[C@H](C(=O)NC(CC(C)C)C(=O)NC(CCF)C(=O)C(C)=O)C1CCCC1
InChIInChI=1S/C20H34FN3O4/c1-12(2)11-16(19(27)23-15(9-10-21)18(26)13(3)25)24-20(28)17(22-4)14-7-5-6-8-14/h12,14-17,22H,5-11H2,1-4H3,(H,23,27)(H,24,28)/t15?,16?,17-/m0/s1
InChIKeyWHMJZRFLJJMIBC-JCYILVPMSA-N
MW399.51 g/mol
LogP1.30
Rot. Bonds12

About 2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide

2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide (PubChem CID 71029306) has the molecular formula C20H34FN3O4 and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide
PubChem CID71029306
Molecular FormulaC20H34FN3O4
Molecular Weight399.51 g/mol
Exact Mass399.25
IUPAC Name2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide
SMILESCN[C@H](C(=O)NC(CC(C)C)C(=O)NC(CCF)C(=O)C(C)=O)C1CCCC1
InChIInChI=1S/C20H34FN3O4/c1-12(2)11-16(19(27)23-15(9-10-21)18(26)13(3)25)24-20(28)17(22-4)14-7-5-6-8-14/h12,14-17,22H,5-11H2,1-4H3,(H,23,27)(H,24,28)/t15?,16?,17-/m0/s1
InChIKeyWHMJZRFLJJMIBC-JCYILVPMSA-N
XLogP1.30
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide with MolForge

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Related Compounds

[(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
CID 177380481
(2R)-2-[[(2R)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-2-(methylamino)acetyl]amino]acetyl]-methylamino]-4-methylpentanoic acid
CID 11852301
(2S)-N-cyclohexyl-4-methyl-2-(methylamino)pentanamide
CID 163408456
2-methylpropyl N-[(1S)-2-[[(2S)-1-[[1-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 6481511
(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156887307
(2S)-N-cyclohexyl-4-methyl-2-(methylamino)pentanamide;hydrochloride
CID 163408455
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pent-4-enoic acid
CID 89390569
(2S)-N-cyclopropyl-4-methyl-2-(methylamino)pentanamide
CID 163408446
N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-4,5-dioxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
CID 59911823
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 506576
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 58786066
(2R)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-4-methyl-2-(propanoylamino)pentanamide
CID 168915468

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide?
The IUPAC name of 2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide (CID 71029306) is 2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide.
What is the SMILES notation for 2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide?
The canonical SMILES for 2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide is CN[C@H](C(=O)NC(CC(C)C)C(=O)NC(CCF)C(=O)C(C)=O)C1CCCC1.
What is the InChIKey of 2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide?
The InChIKey is WHMJZRFLJJMIBC-JCYILVPMSA-N. The full InChI is InChI=1S/C20H34FN3O4/c1-12(2)11-16(19(27)23-15(9-10-21)18(26)13(3)25)24-20(28)17(22-4)14-7-5-6-8-14/h12,14-17,22H,5-11H2,1-4H3,(H,23,27)(H,24,28)/t15?,16?,17-/m0/s1.
What are the key properties of 2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide?
2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide has a molecular weight of 399.51 g/mol, XLogP of 1.30, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide is sourced from PubChem (CID 71029306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).