tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate

C25H42N4O3 — CID 58537406

IUPACtert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate
SMILESCN1CCC[C@H]1c1cncc(CCCNC(=O)CCCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H42N4O3/c1-25(2,3)32-24(31)28-14-8-6-5-7-13-23(30)27-15-9-11-20-17-21(19-26-18-20)22-12-10-16-29(22)4/h17-19,22H,5-16H2,1-4H3,(H,27,30)(H,28,31)/t22-/m0/s1
InChIKeyXJEBQKUZJGCSGM-QFIPXVFZSA-N
MW446.64 g/mol
LogP4.37
Rot. Bonds12

About tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate

tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate (PubChem CID 58537406) has the molecular formula C25H42N4O3 and a molecular weight of 446.64 g/mol. Its IUPAC name is tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate
PubChem CID58537406
Molecular FormulaC25H42N4O3
Molecular Weight446.64 g/mol
Exact Mass446.33
IUPAC Nametert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate
SMILESCN1CCC[C@H]1c1cncc(CCCNC(=O)CCCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H42N4O3/c1-25(2,3)32-24(31)28-14-8-6-5-7-13-23(30)27-15-9-11-20-17-21(19-26-18-20)22-12-10-16-29(22)4/h17-19,22H,5-16H2,1-4H3,(H,27,30)(H,28,31)/t22-/m0/s1
InChIKeyXJEBQKUZJGCSGM-QFIPXVFZSA-N
XLogP4.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.37
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-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate (CID 58537406) is tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate is CN1CCC[C@H]1c1cncc(CCCNC(=O)CCCCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate?
The InChIKey is XJEBQKUZJGCSGM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H42N4O3/c1-25(2,3)32-24(31)28-14-8-6-5-7-13-23(30)27-15-9-11-20-17-21(19-26-18-20)22-12-10-16-29(22)4/h17-19,22H,5-16H2,1-4H3,(H,27,30)(H,28,31)/t22-/m0/s1.
What are the key properties of tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate?
tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate has a molecular weight of 446.64 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-7-oxoheptyl]carbamate is sourced from PubChem (CID 58537406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).