tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate

C23H37N3O6 — CID 134356627

IUPACtert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate
SMILESCOC(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1cc(C)nc(C)c1
InChIInChI=1S/C23H37N3O6/c1-15-12-18(13-16(2)25-15)31-14-20(27)19(26-21(28)17(3)30-7)10-8-9-11-24-22(29)32-23(4,5)6/h12-13,17,19H,8-11,14H2,1-7H3,(H,24,29)(H,26,28)/t17?,19-/m0/s1
InChIKeyNSNCWHCISMGGCK-NNBQYGFHSA-N
MW451.56 g/mol
LogP2.86
Rot. Bonds12

About tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate

tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate (PubChem CID 134356627) has the molecular formula C23H37N3O6 and a molecular weight of 451.56 g/mol. Its IUPAC name is tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate
PubChem CID134356627
Molecular FormulaC23H37N3O6
Molecular Weight451.56 g/mol
Exact Mass451.27
IUPAC Nametert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate
SMILESCOC(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1cc(C)nc(C)c1
InChIInChI=1S/C23H37N3O6/c1-15-12-18(13-16(2)25-15)31-14-20(27)19(26-21(28)17(3)30-7)10-8-9-11-24-22(29)32-23(4,5)6/h12-13,17,19H,8-11,14H2,1-7H3,(H,24,29)(H,26,28)/t17?,19-/m0/s1
InChIKeyNSNCWHCISMGGCK-NNBQYGFHSA-N
XLogP2.86
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate (CID 134356627) is tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate is COC(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1cc(C)nc(C)c1.
What is the InChIKey of tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate?
The InChIKey is NSNCWHCISMGGCK-NNBQYGFHSA-N. The full InChI is InChI=1S/C23H37N3O6/c1-15-12-18(13-16(2)25-15)31-14-20(27)19(26-21(28)17(3)30-7)10-8-9-11-24-22(29)32-23(4,5)6/h12-13,17,19H,8-11,14H2,1-7H3,(H,24,29)(H,26,28)/t17?,19-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate?
tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate has a molecular weight of 451.56 g/mol, XLogP of 2.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-(2-methoxypropanoylamino)-6-oxoheptyl]carbamate is sourced from PubChem (CID 134356627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).