tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate

C17H27N3O5 — CID 129205879

IUPACtert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate
SMILESCN(C)C(=O)[C@H](CCCCN1C(=O)C=CC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(24)18-12(15(23)19(4)5)8-6-7-11-20-13(21)9-10-14(20)22/h9-10,12H,6-8,11H2,1-5H3,(H,18,24)/t12-/m0/s1
InChIKeyZRTMZZRVDHVXRM-LBPRGKRZSA-N
MW353.42 g/mol
LogP1.06
Rot. Bonds7

About tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate (PubChem CID 129205879) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate
PubChem CID129205879
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Nametert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate
SMILESCN(C)C(=O)[C@H](CCCCN1C(=O)C=CC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(24)18-12(15(23)19(4)5)8-6-7-11-20-13(21)9-10-14(20)22/h9-10,12H,6-8,11H2,1-5H3,(H,18,24)/t12-/m0/s1
InChIKeyZRTMZZRVDHVXRM-LBPRGKRZSA-N
XLogP1.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate (CID 129205879) is tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate is CN(C)C(=O)[C@H](CCCCN1C(=O)C=CC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate?
The InChIKey is ZRTMZZRVDHVXRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-17(2,3)25-16(24)18-12(15(23)19(4)5)8-6-7-11-20-13(21)9-10-14(20)22/h9-10,12H,6-8,11H2,1-5H3,(H,18,24)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate has a molecular weight of 353.42 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(dimethylamino)-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 129205879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).