2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide

C20H28FN5O2 — CID 138545025

IUPAC2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
SMILESCCC1CCCCN1C(=O)CC(N)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C20H28FN5O2/c1-3-13-7-4-5-10-26(13)17(27)11-15(22)20(28)23-12(2)19-24-16-9-6-8-14(21)18(16)25-19/h6,8-9,12-13,15H,3-5,7,10-11,22H2,1-2H3,(H,23,28)(H,24,25)/t12-,13?,15?/m0/s1
InChIKeyJUBBAZKBHCWCTP-OPFPJEHXSA-N
MW389.48 g/mol
LogP2.39
Rot. Bonds6

About 2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide

2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide (PubChem CID 138545025) has the molecular formula C20H28FN5O2 and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
PubChem CID138545025
Molecular FormulaC20H28FN5O2
Molecular Weight389.48 g/mol
Exact Mass389.22
IUPAC Name2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
SMILESCCC1CCCCN1C(=O)CC(N)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C20H28FN5O2/c1-3-13-7-4-5-10-26(13)17(27)11-15(22)20(28)23-12(2)19-24-16-9-6-8-14(21)18(16)25-19/h6,8-9,12-13,15H,3-5,7,10-11,22H2,1-2H3,(H,23,28)(H,24,25)/t12-,13?,15?/m0/s1
InChIKeyJUBBAZKBHCWCTP-OPFPJEHXSA-N
XLogP2.39
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid
CID 138545215
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
CID 138545307
2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 155164556
N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
CID 138545254
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
CID 138545247
1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide
CID 155622253
N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide
CID 155164597
1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 155622347
4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxo-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]butanamide
CID 138545126
2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 138545143
(2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide
CID 155179447
N-[(2S)-5-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 155179477

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
The IUPAC name of 2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide (CID 138545025) is 2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide.
What is the SMILES notation for 2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
The canonical SMILES for 2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide is CCC1CCCCN1C(=O)CC(N)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.
What is the InChIKey of 2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
The InChIKey is JUBBAZKBHCWCTP-OPFPJEHXSA-N. The full InChI is InChI=1S/C20H28FN5O2/c1-3-13-7-4-5-10-26(13)17(27)11-15(22)20(28)23-12(2)19-24-16-9-6-8-14(21)18(16)25-19/h6,8-9,12-13,15H,3-5,7,10-11,22H2,1-2H3,(H,23,28)(H,24,25)/t12-,13?,15?/m0/s1.
What are the key properties of 2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide has a molecular weight of 389.48 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 138545025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).