tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate

C25H29N3O3 — CID 97248440

IUPACtert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](NC(=O)CCc1ccncc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H29N3O3/c1-25(2,3)31-24(30)27-17-22(21-10-9-19-6-4-5-7-20(19)16-21)28-23(29)11-8-18-12-14-26-15-13-18/h4-7,9-10,12-16,22H,8,11,17H2,1-3H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyGBUNLCPSLCHYOU-QFIPXVFZSA-N
MW419.53 g/mol
LogP4.55
Rot. Bonds7

About tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate

tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate (PubChem CID 97248440) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate
PubChem CID97248440
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Nametert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](NC(=O)CCc1ccncc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H29N3O3/c1-25(2,3)31-24(30)27-17-22(21-10-9-19-6-4-5-7-20(19)16-21)28-23(29)11-8-18-12-14-26-15-13-18/h4-7,9-10,12-16,22H,8,11,17H2,1-3H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyGBUNLCPSLCHYOU-QFIPXVFZSA-N
XLogP4.55
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]amino]-2-naphthalen-2-ylethyl]carbamate
CID 75393204
tert-butyl N-[(2S)-2-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]amino]-2-naphthalen-2-ylethyl]carbamate
CID 97247580
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
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tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234
tert-butyl N-(2-oxo-5-pyridin-4-ylpentyl)carbamate
CID 91063103
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
(2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene
CID 158202232
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
3-amino-N-(2-amino-1-naphthalen-2-ylethyl)propanamide
CID 122081221
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate (CID 97248440) is tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate is CC(C)(C)OC(=O)NC[C@H](NC(=O)CCc1ccncc1)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate?
The InChIKey is GBUNLCPSLCHYOU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-25(2,3)31-24(30)27-17-22(21-10-9-19-6-4-5-7-20(19)16-21)28-23(29)11-8-18-12-14-26-15-13-18/h4-7,9-10,12-16,22H,8,11,17H2,1-3H3,(H,27,30)(H,28,29)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate?
tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate has a molecular weight of 419.53 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate is sourced from PubChem (CID 97248440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).