tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate

C34H49N7O3 — CID 176954380

IUPACtert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate
SMILESC#CCCCCN1CC(C(=O)NCc2nnc(C)n2C2CC3CCC2N3CC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)C1
InChIInChI=1S/C34H49N7O3/c1-6-7-8-12-18-39-22-26(23-39)32(42)35-21-31-38-37-24(2)41(31)30-20-27-15-16-29(30)40(27)19-17-28(25-13-10-9-11-14-25)36-33(43)44-34(3,4)5/h1,9-11,13-14,26-30H,7-8,12,15-23H2,2-5H3,(H,35,42)(H,36,43)/t27?,28-,29?,30?/m0/s1
InChIKeyTUXGOAJAZBNDNC-WJKUOXBKSA-N
MW603.81 g/mol
LogP4.37
Rot. Bonds13

About tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate

tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate (PubChem CID 176954380) has the molecular formula C34H49N7O3 and a molecular weight of 603.81 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate
PubChem CID176954380
Molecular FormulaC34H49N7O3
Molecular Weight603.81 g/mol
Exact Mass603.39
IUPAC Nametert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate
SMILESC#CCCCCN1CC(C(=O)NCc2nnc(C)n2C2CC3CCC2N3CC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)C1
InChIInChI=1S/C34H49N7O3/c1-6-7-8-12-18-39-22-26(23-39)32(42)35-21-31-38-37-24(2)41(31)30-20-27-15-16-29(30)40(27)19-17-28(25-13-10-9-11-14-25)36-33(43)44-34(3,4)5/h1,9-11,13-14,26-30H,7-8,12,15-23H2,2-5H3,(H,35,42)(H,36,43)/t27?,28-,29?,30?/m0/s1
InChIKeyTUXGOAJAZBNDNC-WJKUOXBKSA-N
XLogP4.37
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.81
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate (CID 176954380) is tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate is C#CCCCCN1CC(C(=O)NCc2nnc(C)n2C2CC3CCC2N3CC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate?
The InChIKey is TUXGOAJAZBNDNC-WJKUOXBKSA-N. The full InChI is InChI=1S/C34H49N7O3/c1-6-7-8-12-18-39-22-26(23-39)32(42)35-21-31-38-37-24(2)41(31)30-20-27-15-16-29(30)40(27)19-17-28(25-13-10-9-11-14-25)36-33(43)44-34(3,4)5/h1,9-11,13-14,26-30H,7-8,12,15-23H2,2-5H3,(H,35,42)(H,36,43)/t27?,28-,29?,30?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate?
tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate has a molecular weight of 603.81 g/mol, XLogP of 4.37, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[2-[3-[[(1-hex-5-ynylazetidine-3-carbonyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 176954380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).