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

C25H34FN5O3 — CID 155164556

IUPAC2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
SMILESCC[C@H]1CCCCN1C(=O)CC(NC(=O)CC1CC1)C(=O)NC(C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C25H34FN5O3/c1-3-17-7-4-5-12-31(17)22(33)14-20(28-21(32)13-16-10-11-16)25(34)27-15(2)24-29-19-9-6-8-18(26)23(19)30-24/h6,8-9,15-17,20H,3-5,7,10-14H2,1-2H3,(H,27,34)(H,28,32)(H,29,30)/t15?,17-,20?/m0/s1
InChIKeyNCCQAFWGVALMTR-CMVHYPBASA-N
MW471.58 g/mol
LogP3.35
Rot. Bonds9

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

2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide (PubChem CID 155164556) has the molecular formula C25H34FN5O3 and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
PubChem CID155164556
Molecular FormulaC25H34FN5O3
Molecular Weight471.58 g/mol
Exact Mass471.26
IUPAC Name2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
SMILESCC[C@H]1CCCCN1C(=O)CC(NC(=O)CC1CC1)C(=O)NC(C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C25H34FN5O3/c1-3-17-7-4-5-12-31(17)22(33)14-20(28-21(32)13-16-10-11-16)25(34)27-15(2)24-29-19-9-6-8-18(26)23(19)30-24/h6,8-9,15-17,20H,3-5,7,10-14H2,1-2H3,(H,27,34)(H,28,32)(H,29,30)/t15?,17-,20?/m0/s1
InChIKeyNCCQAFWGVALMTR-CMVHYPBASA-N
XLogP3.35
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.35
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
2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide
CID 158215330
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
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-[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
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
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
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)-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
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
CID 162292394

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
The IUPAC name of 2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide (CID 155164556) is 2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide.
What is the SMILES notation for 2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
The canonical SMILES for 2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide is CC[C@H]1CCCCN1C(=O)CC(NC(=O)CC1CC1)C(=O)NC(C)c1nc2c(F)cccc2[nH]1.
What is the InChIKey of 2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
The InChIKey is NCCQAFWGVALMTR-CMVHYPBASA-N. The full InChI is InChI=1S/C25H34FN5O3/c1-3-17-7-4-5-12-31(17)22(33)14-20(28-21(32)13-16-10-11-16)25(34)27-15(2)24-29-19-9-6-8-18(26)23(19)30-24/h6,8-9,15-17,20H,3-5,7,10-14H2,1-2H3,(H,27,34)(H,28,32)(H,29,30)/t15?,17-,20?/m0/s1.
What are the key properties of 2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide?
2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide has a molecular weight of 471.58 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 155164556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).