propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate

C26H33N7O6 — CID 166454902

About propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate

propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate (PubChem CID 166454902) has the molecular formula C26H33N7O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate.

Molecular Properties

• Compound Name: propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate
• PubChem CID: 166454902
• Molecular Formula: C26H33N7O6
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.25
• IUPAC Name: propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate
• SMILES: CC(C)OC(=O)/C=C/CC[C@H](NC(=O)c1cn[nH]n1)C(=O)Nc1cccn(CC(=O)NC23CCC(C2)C3)c1=O
• InChI: InChI=1S/C26H33N7O6/c1-16(2)39-22(35)8-4-3-6-18(28-24(37)20-14-27-32-31-20)23(36)29-19-7-5-11-33(25(19)38)15-21(34)30-26-10-9-17(12-26)13-26/h4-5,7-8,11,14,16-18H,3,6,9-10,12-13,15H2,1-2H3,(H,28,37)(H,29,36)(H,30,34)(H,27,31,32)/b8-4+/t17?,18-,26?/m0/s1
• InChIKey: VXBXKRHFOYLUTK-ALFROZSDSA-N
• XLogP: 1.05
• TPSA: 177.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate?

The IUPAC name of propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate (CID 166454902) is propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate.

What is the SMILES notation for propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate?

The canonical SMILES for propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate is CC(C)OC(=O)/C=C/CC[C@H](NC(=O)c1cn[nH]n1)C(=O)Nc1cccn(CC(=O)NC23CCC(C2)C3)c1=O.

What is the InChIKey of propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate?

The InChIKey is VXBXKRHFOYLUTK-ALFROZSDSA-N. The full InChI is InChI=1S/C26H33N7O6/c1-16(2)39-22(35)8-4-3-6-18(28-24(37)20-14-27-32-31-20)23(36)29-19-7-5-11-33(25(19)38)15-21(34)30-26-10-9-17(12-26)13-26/h4-5,7-8,11,14,16-18H,3,6,9-10,12-13,15H2,1-2H3,(H,28,37)(H,29,36)(H,30,34)(H,27,31,32)/b8-4+/t17?,18-,26?/m0/s1.

What are the key properties of propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate?

propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate has a molecular weight of 539.59 g/mol, XLogP of 1.05, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate is sourced from PubChem (CID 166454902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).