N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide

C25H37N5O3 — CID 146001239

IUPACN-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
SMILESC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H37N5O3/c1-17-9-7-8-14-30(17)23(32)15-20(29-22(31)12-13-25(2,3)4)24(33)26-16-21-27-18-10-5-6-11-19(18)28-21/h5-6,10-11,17,20H,7-9,12-16H2,1-4H3,(H,26,33)(H,27,28)(H,29,31)/t17-,20-/m0/s1
InChIKeyPUFABYYLZJTXQD-PXNSSMCTSA-N
MW455.60 g/mol
LogP3.28
Rot. Bonds8

About N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide

N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (PubChem CID 146001239) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
PubChem CID146001239
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC NameN-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
SMILESC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H37N5O3/c1-17-9-7-8-14-30(17)23(32)15-20(29-22(31)12-13-25(2,3)4)24(33)26-16-21-27-18-10-5-6-11-19(18)28-21/h5-6,10-11,17,20H,7-9,12-16H2,1-4H3,(H,26,33)(H,27,28)(H,29,31)/t17-,20-/m0/s1
InChIKeyPUFABYYLZJTXQD-PXNSSMCTSA-N
XLogP3.28
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-[(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-[[(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
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-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 155622246
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
3-(1H-benzimidazol-2-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 51081190
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-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide
CID 155164543
N-(1H-benzimidazol-2-ylmethyl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 112791077
[(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
1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 167883500

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?
The IUPAC name of N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (CID 146001239) is N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.
What is the SMILES notation for N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?
The canonical SMILES for N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is C[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?
The InChIKey is PUFABYYLZJTXQD-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-17-9-7-8-14-30(17)23(32)15-20(29-22(31)12-13-25(2,3)4)24(33)26-16-21-27-18-10-5-6-11-19(18)28-21/h5-6,10-11,17,20H,7-9,12-16H2,1-4H3,(H,26,33)(H,27,28)(H,29,31)/t17-,20-/m0/s1.
What are the key properties of N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?
N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 455.60 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 146001239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).