N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C23H30N4O2 — CID 27649502

IUPACN-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C23H30N4O2/c1-13(2)19(20(28)27-22-24-17-5-3-4-6-18(17)25-22)26-21(29)23-10-14-7-15(11-23)9-16(8-14)12-23/h3-6,13-16,19H,7-12H2,1-2H3,(H,26,29)(H2,24,25,27,28)/t14?,15?,16?,19-,23?/m1/s1
InChIKeyRRDWQRPHBWMHIP-VYBOSXCSSA-N
MW394.52 g/mol
LogP3.86
Rot. Bonds5

About N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 27649502) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID27649502
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C23H30N4O2/c1-13(2)19(20(28)27-22-24-17-5-3-4-6-18(17)25-22)26-21(29)23-10-14-7-15(11-23)9-16(8-14)12-23/h3-6,13-16,19H,7-12H2,1-2H3,(H,26,29)(H2,24,25,27,28)/t14?,15?,16?,19-,23?/m1/s1
InChIKeyRRDWQRPHBWMHIP-VYBOSXCSSA-N
XLogP3.86
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-N-(1H-benzimidazol-2-yl)-3-methylbutanamide
CID 27649319
N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 51419906
N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 4288880
N-(1H-benzimidazol-2-yl)-2-[[2-(2-chlorophenyl)acetyl]amino]-3-methylbutanamide
CID 53199759
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]adamantane-1-carboxamide
CID 60592637
N-[3-methyl-1-oxo-1-(thiophen-3-ylamino)butan-2-yl]adamantane-1-carboxamide
CID 136526541
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837
N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
CID 9483084
(2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41078842
N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 40820882
(2S)-N-(1H-benzimidazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 27649237

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 27649502) is N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is RRDWQRPHBWMHIP-VYBOSXCSSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-13(2)19(20(28)27-22-24-17-5-3-4-6-18(17)25-22)26-21(29)23-10-14-7-15(11-23)9-16(8-14)12-23/h3-6,13-16,19H,7-12H2,1-2H3,(H,26,29)(H2,24,25,27,28)/t14?,15?,16?,19-,23?/m1/s1.
What are the key properties of N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 27649502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).