tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate

C24H40N4O3 — CID 58537409

IUPACtert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate
SMILESCN1CCC[C@H]1c1cncc(CCCNC(=O)CCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H40N4O3/c1-24(2,3)31-23(30)27-13-7-5-6-12-22(29)26-14-8-10-19-16-20(18-25-17-19)21-11-9-15-28(21)4/h16-18,21H,5-15H2,1-4H3,(H,26,29)(H,27,30)/t21-/m0/s1
InChIKeyDMQOFBCDICTAST-NRFANRHFSA-N
MW432.61 g/mol
LogP3.98
Rot. Bonds11

About tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate

tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate (PubChem CID 58537409) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate
PubChem CID58537409
Molecular FormulaC24H40N4O3
Molecular Weight432.61 g/mol
Exact Mass432.31
IUPAC Nametert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate
SMILESCN1CCC[C@H]1c1cncc(CCCNC(=O)CCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H40N4O3/c1-24(2,3)31-23(30)27-13-7-5-6-12-22(29)26-14-8-10-19-16-20(18-25-17-19)21-11-9-15-28(21)4/h16-18,21H,5-15H2,1-4H3,(H,26,29)(H,27,30)/t21-/m0/s1
InChIKeyDMQOFBCDICTAST-NRFANRHFSA-N
XLogP3.98
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate (CID 58537409) is tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate is CN1CCC[C@H]1c1cncc(CCCNC(=O)CCCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate?
The InChIKey is DMQOFBCDICTAST-NRFANRHFSA-N. The full InChI is InChI=1S/C24H40N4O3/c1-24(2,3)31-23(30)27-13-7-5-6-12-22(29)26-14-8-10-19-16-20(18-25-17-19)21-11-9-15-28(21)4/h16-18,21H,5-15H2,1-4H3,(H,26,29)(H,27,30)/t21-/m0/s1.
What are the key properties of tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate has a molecular weight of 432.61 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 58537409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).