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

C18H28N4O3 — CID 58536834

IUPACmethyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(5-methyl-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]1c1ncc(C)[nH]1)C(C)C
InChIInChI=1S/C18H28N4O3/c1-10(2)15(21-18(24)25-4)17(23)22-9-13(12-5-6-12)7-14(22)16-19-8-11(3)20-16/h8,10,12-15H,5-7,9H2,1-4H3,(H,19,20)(H,21,24)/t13-,14-,15-/m0/s1
InChIKeyIWRBRIIULAWVJA-KKUMJFAQSA-N
MW348.45 g/mol
LogP2.40
Rot. Bonds5

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

methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58536834) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(5-methyl-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-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58536834
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(5-methyl-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]1c1ncc(C)[nH]1)C(C)C
InChIInChI=1S/C18H28N4O3/c1-10(2)15(21-18(24)25-4)17(23)22-9-13(12-5-6-12)7-14(22)16-19-8-11(3)20-16/h8,10,12-15H,5-7,9H2,1-4H3,(H,19,20)(H,21,24)/t13-,14-,15-/m0/s1
InChIKeyIWRBRIIULAWVJA-KKUMJFAQSA-N
XLogP2.40
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(5-methyl-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-(5-methyl-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-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58536834) is methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(5-methyl-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-(5-methyl-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-(5-methyl-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]1c1ncc(C)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IWRBRIIULAWVJA-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-10(2)15(21-18(24)25-4)17(23)22-9-13(12-5-6-12)7-14(22)16-19-8-11(3)20-16/h8,10,12-15H,5-7,9H2,1-4H3,(H,19,20)(H,21,24)/t13-,14-,15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 2.40, 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-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58536834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).