[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate

C43H56N6O7 — CID 175291896

About [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate

[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate (PubChem CID 175291896) has the molecular formula C43H56N6O7 and a molecular weight of 768.96 g/mol. Its IUPAC name is [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate
• PubChem CID: 175291896
• Molecular Formula: C43H56N6O7
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.42
• IUPAC Name: [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)COC(=O)C2CCCNN2)c2cc(N3CCO[C@@H](C[C@@H](C=O)NC(=O)OCc4ccccc4)C3)ccc21
• InChI: InChI=1S/C43H56N6O7/c1-6-49-38-17-16-32(48-20-21-54-33(25-48)22-31(26-50)46-42(52)55-27-30-12-8-7-9-13-30)23-35(38)36(40(49)34-14-10-18-44-39(34)29(2)53-5)24-43(3,4)28-56-41(51)37-15-11-19-45-47-37/h7-10,12-14,16-18,23,26,29,31,33,37,45,47H,6,11,15,19-22,24-25,27-28H2,1-5H3,(H,46,52)/t29-,31-,33-,37?/m0/s1
• InChIKey: PJTXTMHNWOEQMY-VCPCUSDSSA-N
• XLogP: 5.89
• TPSA: 145.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

The IUPAC name of [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate (CID 175291896) is [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate.

What is the SMILES notation for [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

The canonical SMILES for [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate is CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)COC(=O)C2CCCNN2)c2cc(N3CCO[C@@H](C[C@@H](C=O)NC(=O)OCc4ccccc4)C3)ccc21.

What is the InChIKey of [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

The InChIKey is PJTXTMHNWOEQMY-VCPCUSDSSA-N. The full InChI is InChI=1S/C43H56N6O7/c1-6-49-38-17-16-32(48-20-21-54-33(25-48)22-31(26-50)46-42(52)55-27-30-12-8-7-9-13-30)23-35(38)36(40(49)34-14-10-18-44-39(34)29(2)53-5)24-43(3,4)28-56-41(51)37-15-11-19-45-47-37/h7-10,12-14,16-18,23,26,29,31,33,37,45,47H,6,11,15,19-22,24-25,27-28H2,1-5H3,(H,46,52)/t29-,31-,33-,37?/m0/s1.

What are the key properties of [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate?

[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate has a molecular weight of 768.96 g/mol, XLogP of 5.89, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate is sourced from PubChem (CID 175291896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).