[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid

C20H26FN5O4 — CID 138545347

IUPAC[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)O)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C20H26FN5O4/c1-11-6-3-4-9-26(11)16(27)10-15(24-20(29)30)19(28)22-12(2)18-23-14-8-5-7-13(21)17(14)25-18/h5,7-8,11-12,15,24H,3-4,6,9-10H2,1-2H3,(H,22,28)(H,23,25)(H,29,30)/t11-,12-,15-/m0/s1
InChIKeyNAJRGVNWCIIHHA-HUBLWGQQSA-N
MW419.46 g/mol
LogP2.31
Rot. Bonds6

About [(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid

[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid (PubChem CID 138545347) has the molecular formula C20H26FN5O4 and a molecular weight of 419.46 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid
PubChem CID138545347
Molecular FormulaC20H26FN5O4
Molecular Weight419.46 g/mol
Exact Mass419.20
IUPAC Name[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)O)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C20H26FN5O4/c1-11-6-3-4-9-26(11)16(27)10-15(24-20(29)30)19(28)22-12(2)18-23-14-8-5-7-13(21)17(14)25-18/h5,7-8,11-12,15,24H,3-4,6,9-10H2,1-2H3,(H,22,28)(H,23,25)(H,29,30)/t11-,12-,15-/m0/s1
InChIKeyNAJRGVNWCIIHHA-HUBLWGQQSA-N
XLogP2.31
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid with MolForge

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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-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-(2-methylpiperidin-1-yl)-1,4-dioxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 138545177
benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen
CID 142558278
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
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
2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 138545025
N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide
CID 155179467
2-[(1R)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
CID 155622329
N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide
CID 155164631

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid (CID 138545347) is [(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid is C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)O)c1nc2c(F)cccc2[nH]1.
What is the InChIKey of [(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid?
The InChIKey is NAJRGVNWCIIHHA-HUBLWGQQSA-N. The full InChI is InChI=1S/C20H26FN5O4/c1-11-6-3-4-9-26(11)16(27)10-15(24-20(29)30)19(28)22-12(2)18-23-14-8-5-7-13(21)17(14)25-18/h5,7-8,11-12,15,24H,3-4,6,9-10H2,1-2H3,(H,22,28)(H,23,25)(H,29,30)/t11-,12-,15-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid?
[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid has a molecular weight of 419.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid is sourced from PubChem (CID 138545347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).