N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide

C27H41N5O2 — CID 142558124

IUPACN-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide
SMILESC=C(C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@H](C)c1nc2ccccc2[nH]1)N1CCCC[C@@H]1C
InChIInChI=1S/C27H41N5O2/c1-18-11-9-10-16-32(18)19(2)17-23(29-24(33)14-15-27(4,5)6)26(34)28-20(3)25-30-21-12-7-8-13-22(21)31-25/h7-8,12-13,18,20,23H,2,9-11,14-17H2,1,3-6H3,(H,28,34)(H,29,33)(H,30,31)/t18-,20+,23-/m0/s1
InChIKeyVWWIXKROJHMQNR-NOXFTYBFSA-N
MW467.66 g/mol
LogP4.83
Rot. Bonds9

About N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide

N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide (PubChem CID 142558124) has the molecular formula C27H41N5O2 and a molecular weight of 467.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide
PubChem CID142558124
Molecular FormulaC27H41N5O2
Molecular Weight467.66 g/mol
Exact Mass467.33
IUPAC NameN-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide
SMILESC=C(C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@H](C)c1nc2ccccc2[nH]1)N1CCCC[C@@H]1C
InChIInChI=1S/C27H41N5O2/c1-18-11-9-10-16-32(18)19(2)17-23(29-24(33)14-15-27(4,5)6)26(34)28-20(3)25-30-21-12-7-8-13-22(21)31-25/h7-8,12-13,18,20,23H,2,9-11,14-17H2,1,3-6H3,(H,28,34)(H,29,33)(H,30,31)/t18-,20+,23-/m0/s1
InChIKeyVWWIXKROJHMQNR-NOXFTYBFSA-N
XLogP4.83
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 155622244
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide
CID 155179536
N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide
CID 162295080
N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 146001239
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
CID 138545179
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide
CID 142558084
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)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2R)-4-[5-[[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-phenylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-3-methylcyclobutane-1-carboxamide
CID 166980486
N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide
CID 155179479
[(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
(3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide
CID 155622300
tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39966598

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide (CID 142558124) is N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide is C=C(C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@H](C)c1nc2ccccc2[nH]1)N1CCCC[C@@H]1C.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide?
The InChIKey is VWWIXKROJHMQNR-NOXFTYBFSA-N. The full InChI is InChI=1S/C27H41N5O2/c1-18-11-9-10-16-32(18)19(2)17-23(29-24(33)14-15-27(4,5)6)26(34)28-20(3)25-30-21-12-7-8-13-22(21)31-25/h7-8,12-13,18,20,23H,2,9-11,14-17H2,1,3-6H3,(H,28,34)(H,29,33)(H,30,31)/t18-,20+,23-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide?
N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide has a molecular weight of 467.66 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 142558124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).