[3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C46H64N8O6S — CID 162762517

About [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 162762517) has the molecular formula C46H64N8O6S and a molecular weight of 857.13 g/mol. Its IUPAC name is [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 162762517
• Molecular Formula: C46H64N8O6S
• Molecular Weight: 857.13 g/mol
• Exact Mass: 856.47
• IUPAC Name: [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCn1c(-c2cc(N3CCN(CCOC)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)[C@H]4C[C@@H]4C)C(=O)N4CCCCN4)n3)ccc21
• InChI: InChI=1S/C46H64N8O6S/c1-8-53-40-12-11-32(39-27-61-41(49-39)24-38(50-44(56)34-21-30(34)2)45(57)54-14-10-9-13-48-54)22-35(40)37(25-46(4,5)28-60-29-55)43(53)36-23-33(26-47-42(36)31(3)59-7)52-17-15-51(16-18-52)19-20-58-6/h11-12,22-23,26-27,29-31,34,38,48H,8-10,13-21,24-25,28H2,1-7H3,(H,50,56)/t30-,31-,34-,38?/m0/s1
• InChIKey: VEDJFKOVAVHITJ-REKUZHEPSA-N
• XLogP: 5.87
• TPSA: 143.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.13
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 162762517) is [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2cc(N3CCN(CCOC)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)[C@H]4C[C@@H]4C)C(=O)N4CCCCN4)n3)ccc21.

What is the InChIKey of [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is VEDJFKOVAVHITJ-REKUZHEPSA-N. The full InChI is InChI=1S/C46H64N8O6S/c1-8-53-40-12-11-32(39-27-61-41(49-39)24-38(50-44(56)34-21-30(34)2)45(57)54-14-10-9-13-48-54)22-35(40)37(25-46(4,5)28-60-29-55)43(53)36-23-33(26-47-42(36)31(3)59-7)52-17-15-51(16-18-52)19-20-58-6/h11-12,22-23,26-27,29-31,34,38,48H,8-10,13-21,24-25,28H2,1-7H3,(H,50,56)/t30-,31-,34-,38?/m0/s1.

What are the key properties of [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 857.13 g/mol, XLogP of 5.87, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[3-(diazinan-1-yl)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 162762517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).