ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate

C19H27BrN4O5S — CID 176804346

About ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate

ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 176804346) has the molecular formula C19H27BrN4O5S and a molecular weight of 503.42 g/mol. Its IUPAC name is ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate
• PubChem CID: 176804346
• Molecular Formula: C19H27BrN4O5S
• Molecular Weight: 503.42 g/mol
• Exact Mass: 502.09
• IUPAC Name: ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate
• SMILES: CCOC(=O)[C@H]1NN(C(=O)[C@H](Cc2nc(Br)cs2)NC(=O)OC(C)(C)C)CC2CC21
• InChI: InChI=1S/C19H27BrN4O5S/c1-5-28-17(26)15-11-6-10(11)8-24(23-15)16(25)12(7-14-22-13(20)9-30-14)21-18(27)29-19(2,3)4/h9-12,15,23H,5-8H2,1-4H3,(H,21,27)/t10?,11?,12-,15-/m0/s1
• InChIKey: UGDJCZYPXHCZJL-UFDFEIGVSA-N
• XLogP: 2.26
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate?

The IUPAC name of ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate (CID 176804346) is ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate.

What is the SMILES notation for ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate?

The canonical SMILES for ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate is CCOC(=O)[C@H]1NN(C(=O)[C@H](Cc2nc(Br)cs2)NC(=O)OC(C)(C)C)CC2CC21.

What is the InChIKey of ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate?

The InChIKey is UGDJCZYPXHCZJL-UFDFEIGVSA-N. The full InChI is InChI=1S/C19H27BrN4O5S/c1-5-28-17(26)15-11-6-10(11)8-24(23-15)16(25)12(7-14-22-13(20)9-30-14)21-18(27)29-19(2,3)4/h9-12,15,23H,5-8H2,1-4H3,(H,21,27)/t10?,11?,12-,15-/m0/s1.

What are the key properties of ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate?

ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 503.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 176804346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).