tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C16H30N4O3 — CID 129144344

IUPACtert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESC/N=C(\N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H30N4O3/c1-10(2)12(19-15(22)23-16(3,4)5)14(21)20-9-7-8-11(20)13(17)18-6/h10-12H,7-9H2,1-6H3,(H2,17,18)(H,19,22)/t11-,12-/m0/s1
InChIKeyOLHDBFUOEVHRAZ-RYUDHWBXSA-N
MW326.44 g/mol
LogP1.51
Rot. Bonds4

About tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 129144344) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID129144344
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESC/N=C(\N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H30N4O3/c1-10(2)12(19-15(22)23-16(3,4)5)14(21)20-9-7-8-11(20)13(17)18-6/h10-12H,7-9H2,1-6H3,(H2,17,18)(H,19,22)/t11-,12-/m0/s1
InChIKeyOLHDBFUOEVHRAZ-RYUDHWBXSA-N
XLogP1.51
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 129144344) is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is C/N=C(\N)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is OLHDBFUOEVHRAZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-10(2)12(19-15(22)23-16(3,4)5)14(21)20-9-7-8-11(20)13(17)18-6/h10-12H,7-9H2,1-6H3,(H2,17,18)(H,19,22)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 326.44 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129144344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).