[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate

C48H67N7O5 — CID 170065712

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 170065712) has the molecular formula C48H67N7O5 and a molecular weight of 822.11 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 170065712
• Molecular Formula: C48H67N7O5
• Molecular Weight: 822.11 g/mol
• Exact Mass: 821.52
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: C=C([C@H]1CCNC1)N(C)C(C(=O)NC(Cc1cc(O)cc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(C2=C(CC)NCC=C2)n3CC)c1)C(=O)N1CCCCN1)C(C)C
• InChI: InChI=1S/C48H67N7O5/c1-9-41-38(14-13-18-50-41)45-40(27-48(6,7)29-60-30-56)39-26-34(15-16-43(39)54(45)10-2)36-22-33(23-37(57)25-36)24-42(47(59)55-21-12-11-19-51-55)52-46(58)44(31(3)4)53(8)32(5)35-17-20-49-28-35/h13-16,22-23,25-26,30-31,35,42,44,49-51,57H,5,9-12,17-21,24,27-29H2,1-4,6-8H3,(H,52,58)/t35-,42?,44?/m0/s1
• InChIKey: FILSKZLLWWMFQF-UBEKYFCASA-N
• XLogP: 6.29
• TPSA: 140.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.11
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	5
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-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate (CID 170065712) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate is C=C([C@H]1CCNC1)N(C)C(C(=O)NC(Cc1cc(O)cc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(C2=C(CC)NCC=C2)n3CC)c1)C(=O)N1CCCCN1)C(C)C.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is FILSKZLLWWMFQF-UBEKYFCASA-N. The full InChI is InChI=1S/C48H67N7O5/c1-9-41-38(14-13-18-50-41)45-40(27-48(6,7)29-60-30-56)39-26-34(15-16-43(39)54(45)10-2)36-22-33(23-37(57)25-36)24-42(47(59)55-21-12-11-19-51-55)52-46(58)44(31(3)4)53(8)32(5)35-17-20-49-28-35/h13-16,22-23,25-26,30-31,35,42,44,49-51,57H,5,9-12,17-21,24,27-29H2,1-4,6-8H3,(H,52,58)/t35-,42?,44?/m0/s1.

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 822.11 g/mol, XLogP of 6.29, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(3S)-pyrrolidin-3-yl]ethenyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 170065712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).