(1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H24N6O3 — CID 166964314

IUPAC(1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)Cc3cnc[nH]3)N(C(=O)c3nc4ccccc4[nH]3)C[C@@H]21
InChIInChI=1S/C22H24N6O3/c1-22(2)14-9-28(21(31)19-26-15-5-3-4-6-16(15)27-19)18(17(14)22)20(30)25-13(10-29)7-12-8-23-11-24-12/h3-6,8,10-11,13-14,17-18H,7,9H2,1-2H3,(H,23,24)(H,25,30)(H,26,27)/t13-,14-,17-,18-/m0/s1
InChIKeyRAFLCWDTVZMVAF-USJZOSNVSA-N
MW420.47 g/mol
LogP1.31
Rot. Bonds6

About (1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166964314) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166964314
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name(1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)Cc3cnc[nH]3)N(C(=O)c3nc4ccccc4[nH]3)C[C@@H]21
InChIInChI=1S/C22H24N6O3/c1-22(2)14-9-28(21(31)19-26-15-5-3-4-6-16(15)27-19)18(17(14)22)20(30)25-13(10-29)7-12-8-23-11-24-12/h3-6,8,10-11,13-14,17-18H,7,9H2,1-2H3,(H,23,24)(H,25,30)(H,26,27)/t13-,14-,17-,18-/m0/s1
InChIKeyRAFLCWDTVZMVAF-USJZOSNVSA-N
XLogP1.31
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171088303
(2S)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-oxoazetidine-2-carboxamide
CID 54065800
(1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163407597
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
(2R)-3-[2-(3,4-dichlorophenoxy)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162533634
2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide
CID 54331333
N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167203439
1H-benzimidazol-2-yl-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 56909563
methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169194335
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide
CID 173062590
(2S)-2-[[(3R,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
CID 154732791

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166964314) is (1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)Cc3cnc[nH]3)N(C(=O)c3nc4ccccc4[nH]3)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is RAFLCWDTVZMVAF-USJZOSNVSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-22(2)14-9-28(21(31)19-26-15-5-3-4-6-16(15)27-19)18(17(14)22)20(30)25-13(10-29)7-12-8-23-11-24-12/h3-6,8,10-11,13-14,17-18H,7,9H2,1-2H3,(H,23,24)(H,25,30)(H,26,27)/t13-,14-,17-,18-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(1H-benzimidazole-2-carbonyl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166964314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).