tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate

C31H41FIN7O4 — CID 123619459

About tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate

tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate (PubChem CID 123619459) has the molecular formula C31H41FIN7O4 and a molecular weight of 721.62 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate
• PubChem CID: 123619459
• Molecular Formula: C31H41FIN7O4
• Molecular Weight: 721.62 g/mol
• Exact Mass: 721.22
• IUPAC Name: tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate
• SMILES: CCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2c(cc1C)c(I)nn2C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H41FIN7O4/c1-8-38(30(43)44-31(3,4)5)12-11-34-27(41)18-39(25-15-26-24(13-20(25)2)29(33)35-36(26)6)19-28(42)37(7)40-16-21-9-10-23(32)14-22(21)17-40/h9-10,13-15H,8,11-12,16-19H2,1-7H3,(H,34,41)
• InChIKey: PFEHICYATOHPTJ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 103.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate (CID 123619459) is tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate is CCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2c(cc1C)c(I)nn2C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate?

The InChIKey is PFEHICYATOHPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FIN7O4/c1-8-38(30(43)44-31(3,4)5)12-11-34-27(41)18-39(25-15-26-24(13-20(25)2)29(33)35-36(26)6)19-28(42)37(7)40-16-21-9-10-23(32)14-22(21)17-40/h9-10,13-15H,8,11-12,16-19H2,1-7H3,(H,34,41).

What are the key properties of tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate?

tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate has a molecular weight of 721.62 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-[2-[[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 123619459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).