methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate

C23H26N6O6S — CID 166455219

About methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate

methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate (PubChem CID 166455219) has the molecular formula C23H26N6O6S and a molecular weight of 514.56 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate.

Molecular Properties

• Compound Name: methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate
• PubChem CID: 166455219
• Molecular Formula: C23H26N6O6S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.16
• IUPAC Name: methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate
• SMILES: COC(=O)/C=C/CC[C@H](NC(=O)c1nncs1)C(=O)Nc1cccn(CC(=O)NC23CC(C2)C3)c1=O
• InChI: InChI=1S/C23H26N6O6S/c1-35-18(31)7-3-2-5-15(25-20(33)21-28-24-13-36-21)19(32)26-16-6-4-8-29(22(16)34)12-17(30)27-23-9-14(10-23)11-23/h3-4,6-8,13-15H,2,5,9-12H2,1H3,(H,25,33)(H,26,32)(H,27,30)/b7-3+/t14?,15-,23?/m0/s1
• InChIKey: BOCJTXRYSPQLPU-LQHXDIRDSA-N
• XLogP: 0.62
• TPSA: 161.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate?

The IUPAC name of methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate (CID 166455219) is methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate.

What is the SMILES notation for methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate?

The canonical SMILES for methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1nncs1)C(=O)Nc1cccn(CC(=O)NC23CC(C2)C3)c1=O.

What is the InChIKey of methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate?

The InChIKey is BOCJTXRYSPQLPU-LQHXDIRDSA-N. The full InChI is InChI=1S/C23H26N6O6S/c1-35-18(31)7-3-2-5-15(25-20(33)21-28-24-13-36-21)19(32)26-16-6-4-8-29(22(16)34)12-17(30)27-23-9-14(10-23)11-23/h3-4,6-8,13-15H,2,5,9-12H2,1H3,(H,25,33)(H,26,32)(H,27,30)/b7-3+/t14?,15-,23?/m0/s1.

What are the key properties of methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate?

methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate has a molecular weight of 514.56 g/mol, XLogP of 0.62, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate is sourced from PubChem (CID 166455219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).