[3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate

C43H56FN5O6 — CID 175451616

About [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate

[3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate (PubChem CID 175451616) has the molecular formula C43H56FN5O6 and a molecular weight of 757.95 g/mol. Its IUPAC name is [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate
• PubChem CID: 175451616
• Molecular Formula: C43H56FN5O6
• Molecular Weight: 757.95 g/mol
• Exact Mass: 757.42
• IUPAC Name: [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)COC(=O)C2CCCNN2)c2cc(-c3cc(CF)cc(C[C@@H](C=O)NC(=O)OC(C)(C)C)c3)ccc21
• InChI: InChI=1S/C43H56FN5O6/c1-9-49-37-15-14-30(31-19-28(18-29(20-31)24-44)21-32(25-50)47-41(52)55-42(3,4)5)22-34(37)35(39(49)33-12-10-16-45-38(33)27(2)53-8)23-43(6,7)26-54-40(51)36-13-11-17-46-48-36/h10,12,14-16,18-20,22,25,27,32,36,46,48H,9,11,13,17,21,23-24,26H2,1-8H3,(H,47,52)/t27-,32-,36?/m0/s1
• InChIKey: WEQPXESGKQYISY-TYNJXUSYSA-N
• XLogP: 7.57
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.95
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

The IUPAC name of [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate (CID 175451616) is [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate.

What is the SMILES notation for [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

The canonical SMILES for [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate is CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)COC(=O)C2CCCNN2)c2cc(-c3cc(CF)cc(C[C@@H](C=O)NC(=O)OC(C)(C)C)c3)ccc21.

What is the InChIKey of [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

The InChIKey is WEQPXESGKQYISY-TYNJXUSYSA-N. The full InChI is InChI=1S/C43H56FN5O6/c1-9-49-37-15-14-30(31-19-28(18-29(20-31)24-44)21-32(25-50)47-41(52)55-42(3,4)5)22-34(37)35(39(49)33-12-10-16-45-38(33)27(2)53-8)23-43(6,7)26-54-40(51)36-13-11-17-46-48-36/h10,12,14-16,18-20,22,25,27,32,36,46,48H,9,11,13,17,21,23-24,26H2,1-8H3,(H,47,52)/t27-,32-,36?/m0/s1.

What are the key properties of [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

[3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate has a molecular weight of 757.95 g/mol, XLogP of 7.57, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate is sourced from PubChem (CID 175451616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).