tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

C36H44N8O5 — CID 122554156

About tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122554156) has the molecular formula C36H44N8O5 and a molecular weight of 668.80 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 122554156
• Molecular Formula: C36H44N8O5
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.34
• IUPAC Name: tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: CCOc1ncccc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1
• InChI: InChI=1S/C36H44N8O5/c1-5-48-32-29(7-6-20-38-32)25-12-8-23(9-13-25)21-30(37)34(46)44(28-18-16-26(17-19-28)31-40-42-43-41-31)33(45)27-14-10-24(11-15-27)22-39-35(47)49-36(2,3)4/h6-9,12-13,16-20,24,27,30H,5,10-11,14-15,21-22,37H2,1-4H3,(H,39,47)(H,40,41,42,43)/t24?,27?,30-/m0/s1
• InChIKey: MMIFGHHQTRODNZ-LMXSBEAKSA-N
• XLogP: 5.09
• TPSA: 178.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (CID 122554156) is tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is CCOc1ncccc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.

What is the InChIKey of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

The InChIKey is MMIFGHHQTRODNZ-LMXSBEAKSA-N. The full InChI is InChI=1S/C36H44N8O5/c1-5-48-32-29(7-6-20-38-32)25-12-8-23(9-13-25)21-30(37)34(46)44(28-18-16-26(17-19-28)31-40-42-43-41-31)33(45)27-14-10-24(11-15-27)22-39-35(47)49-36(2,3)4/h6-9,12-13,16-20,24,27,30H,5,10-11,14-15,21-22,37H2,1-4H3,(H,39,47)(H,40,41,42,43)/t24?,27?,30-/m0/s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 668.80 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-ethoxy-3-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122554156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).