tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate

C32H44N6O4 — CID 174661408

IUPACtert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1ncc(CCc2ccc(-c3cnc([C@@H]4CCNC4OC(=O)C(C)(C)C)[nH]3)cc2)[nH]1
InChIInChI=1S/C32H44N6O4/c1-8-22(25(33)29(39)42-32(5,6)7)26-35-17-21(37-26)14-11-19-9-12-20(13-10-19)24-18-36-27(38-24)23-15-16-34-28(23)41-30(40)31(2,3)4/h9-10,12-13,17-18,22-23,28,33-34H,8,11,14-16H2,1-7H3,(H,35,37)(H,36,38)/b33-25-/t22-,23-,28?/m0/s1
InChIKeyNKVPUWZMRTUZLO-XHIBLHOYSA-N
MW576.74 g/mol
LogP5.43
Rot. Bonds10

About tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate

tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate (PubChem CID 174661408) has the molecular formula C32H44N6O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate
PubChem CID174661408
Molecular FormulaC32H44N6O4
Molecular Weight576.74 g/mol
Exact Mass576.34
IUPAC Nametert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1ncc(CCc2ccc(-c3cnc([C@@H]4CCNC4OC(=O)C(C)(C)C)[nH]3)cc2)[nH]1
InChIInChI=1S/C32H44N6O4/c1-8-22(25(33)29(39)42-32(5,6)7)26-35-17-21(37-26)14-11-19-9-12-20(13-10-19)24-18-36-27(38-24)23-15-16-34-28(23)41-30(40)31(2,3)4/h9-10,12-13,17-18,22-23,28,33-34H,8,11,14-16H2,1-7H3,(H,35,37)(H,36,38)/b33-25-/t22-,23-,28?/m0/s1
InChIKeyNKVPUWZMRTUZLO-XHIBLHOYSA-N
XLogP5.43
TPSA145.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate with MolForge

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Related Compounds

tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate
CID 174671208
tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate
CID 174666115
benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate
CID 174664979
2-[(2S)-pyrrolidin-2-yl]-5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-imidazole
CID 67003843
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one
CID 174555236
tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 173480498
2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one
CID 174555225
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate
CID 67992942
tert-butyl 2-methyl-5-[5-[4-[6-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrazolidine-1-carboxylate
CID 123888127
tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 71003910
tert-butyl N-[(1R,2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]cyclopentyl]carbamate
CID 123428867
tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate
CID 141363740

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate?
The IUPAC name of tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate (CID 174661408) is tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate?
The canonical SMILES for tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate is [H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1ncc(CCc2ccc(-c3cnc([C@@H]4CCNC4OC(=O)C(C)(C)C)[nH]3)cc2)[nH]1.
What is the InChIKey of tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate?
The InChIKey is NKVPUWZMRTUZLO-XHIBLHOYSA-N. The full InChI is InChI=1S/C32H44N6O4/c1-8-22(25(33)29(39)42-32(5,6)7)26-35-17-21(37-26)14-11-19-9-12-20(13-10-19)24-18-36-27(38-24)23-15-16-34-28(23)41-30(40)31(2,3)4/h9-10,12-13,17-18,22-23,28,33-34H,8,11,14-16H2,1-7H3,(H,35,37)(H,36,38)/b33-25-/t22-,23-,28?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate?
tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate has a molecular weight of 576.74 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-[2-[4-[2-[(3S)-2-(2,2-dimethylpropanoyloxy)pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]-2-iminopentanoate is sourced from PubChem (CID 174661408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).