tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate

C23H41N3O4 — CID 22863452

IUPACtert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate
SMILESC=CC[C@@H]1C[C@@H](CNC(=O)CCCCCNC(=O)OC(C)(C)C)N(CC(C)C)C1=O
InChIInChI=1S/C23H41N3O4/c1-7-11-18-14-19(26(21(18)28)16-17(2)3)15-25-20(27)12-9-8-10-13-24-22(29)30-23(4,5)6/h7,17-19H,1,8-16H2,2-6H3,(H,24,29)(H,25,27)/t18-,19+/m1/s1
InChIKeyWOWICJUOKQESHC-MOPGFXCFSA-N
MW423.60 g/mol
LogP3.64
Rot. Bonds12

About tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate

tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate (PubChem CID 22863452) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate
PubChem CID22863452
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Nametert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate
SMILESC=CC[C@@H]1C[C@@H](CNC(=O)CCCCCNC(=O)OC(C)(C)C)N(CC(C)C)C1=O
InChIInChI=1S/C23H41N3O4/c1-7-11-18-14-19(26(21(18)28)16-17(2)3)15-25-20(27)12-9-8-10-13-24-22(29)30-23(4,5)6/h7,17-19H,1,8-16H2,2-6H3,(H,24,29)(H,25,27)/t18-,19+/m1/s1
InChIKeyWOWICJUOKQESHC-MOPGFXCFSA-N
XLogP3.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate (CID 22863452) is tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate is C=CC[C@@H]1C[C@@H](CNC(=O)CCCCCNC(=O)OC(C)(C)C)N(CC(C)C)C1=O.
What is the InChIKey of tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate?
The InChIKey is WOWICJUOKQESHC-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H41N3O4/c1-7-11-18-14-19(26(21(18)28)16-17(2)3)15-25-20(27)12-9-8-10-13-24-22(29)30-23(4,5)6/h7,17-19H,1,8-16H2,2-6H3,(H,24,29)(H,25,27)/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate has a molecular weight of 423.60 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(2S,4R)-1-(2-methylpropyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 22863452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).