methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C19H30N4O3 — CID 58536818

IUPACmethyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C2CC2)C[C@H]1c1nc(C)c(C)[nH]1)C(C)C
InChIInChI=1S/C19H30N4O3/c1-10(2)16(22-19(25)26-5)18(24)23-9-14(13-6-7-13)8-15(23)17-20-11(3)12(4)21-17/h10,13-16H,6-9H2,1-5H3,(H,20,21)(H,22,25)/t14-,15-,16-/m0/s1
InChIKeyNJWLIHYLCZWOBL-JYJNAYRXSA-N
MW362.47 g/mol
LogP2.71
Rot. Bonds5

About methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58536818) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58536818
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C2CC2)C[C@H]1c1nc(C)c(C)[nH]1)C(C)C
InChIInChI=1S/C19H30N4O3/c1-10(2)16(22-19(25)26-5)18(24)23-9-14(13-6-7-13)8-15(23)17-20-11(3)12(4)21-17/h10,13-16H,6-9H2,1-5H3,(H,20,21)(H,22,25)/t14-,15-,16-/m0/s1
InChIKeyNJWLIHYLCZWOBL-JYJNAYRXSA-N
XLogP2.71
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58536818) is methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C2CC2)C[C@H]1c1nc(C)c(C)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NJWLIHYLCZWOBL-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-10(2)16(22-19(25)26-5)18(24)23-9-14(13-6-7-13)8-15(23)17-20-11(3)12(4)21-17/h10,13-16H,6-9H2,1-5H3,(H,20,21)(H,22,25)/t14-,15-,16-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 362.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58536818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).