tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate

C26H31N3O3 — CID 86694409

IUPACtert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C2CCCC2)c(C#Cc2ccccc2)n1
InChIInChI=1S/C26H31N3O3/c1-18(27-25(31)32-26(2,3)4)24(30)29-23-17-15-21(20-12-8-9-13-20)22(28-23)16-14-19-10-6-5-7-11-19/h5-7,10-11,15,17-18,20H,8-9,12-13H2,1-4H3,(H,27,31)(H,28,29,30)
InChIKeyLRBNMJDEJBWDGA-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.99
Rot. Bonds4

About tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 86694409) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID86694409
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Nametert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C2CCCC2)c(C#Cc2ccccc2)n1
InChIInChI=1S/C26H31N3O3/c1-18(27-25(31)32-26(2,3)4)24(30)29-23-17-15-21(20-12-8-9-13-20)22(28-23)16-14-19-10-6-5-7-11-19/h5-7,10-11,15,17-18,20H,8-9,12-13H2,1-4H3,(H,27,31)(H,28,29,30)
InChIKeyLRBNMJDEJBWDGA-UHFFFAOYSA-N
XLogP4.99
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(6-bromo-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 130325015
tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 129408367
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
2-(methylamino)-N-[6-(2-phenylethynyl)-5-(5-phenyl-3-pyridinyl)-2-pyridinyl]propanamide
CID 71714901
tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11592592
CID 123183364
CID 123183364
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
2-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 79973080
3-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103740515
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
CID 77456294
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate (CID 86694409) is tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C2CCCC2)c(C#Cc2ccccc2)n1.
What is the InChIKey of tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LRBNMJDEJBWDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-18(27-25(31)32-26(2,3)4)24(30)29-23-17-15-21(20-12-8-9-13-20)22(28-23)16-14-19-10-6-5-7-11-19/h5-7,10-11,15,17-18,20H,8-9,12-13H2,1-4H3,(H,27,31)(H,28,29,30).
What are the key properties of tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[5-cyclopentyl-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86694409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).