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

C31H42IN7O4 — CID 123458188

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

tert-butyl N-[2-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 123458188) has the molecular formula C31H42IN7O4 and a molecular weight of 703.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]-N-ethylcarbamate
• PubChem CID: 123458188
• Molecular Formula: C31H42IN7O4
• Molecular Weight: 703.63 g/mol
• Exact Mass: 703.23
• IUPAC Name: tert-butyl N-[2-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]-N-ethylcarbamate
• SMILES: CCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)c(I)nn2C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42IN7O4/c1-8-37(30(42)43-31(3,4)5)14-13-33-27(40)19-38(25-16-26-24(15-21(25)2)29(32)34-35(26)6)20-28(41)36(7)39-17-22-11-9-10-12-23(22)18-39/h9-12,15-16H,8,13-14,17-20H2,1-7H3,(H,33,40)
• InChIKey: MLAHVMOPGVFDGG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 103.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.63
LogP ≤ 5	4.06
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-[2-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[2-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]-N-ethylcarbamate (CID 123458188) is tert-butyl N-[2-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]-N-ethylcarbamate.

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

The canonical SMILES for tert-butyl N-[2-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]-N-ethylcarbamate is CCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)c(I)nn2C)C(=O)OC(C)(C)C.

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

The InChIKey is MLAHVMOPGVFDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42IN7O4/c1-8-37(30(42)43-31(3,4)5)14-13-33-27(40)19-38(25-16-26-24(15-21(25)2)29(32)34-35(26)6)20-28(41)36(7)39-17-22-11-9-10-12-23(22)18-39/h9-12,15-16H,8,13-14,17-20H2,1-7H3,(H,33,40).

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

tert-butyl N-[2-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 703.63 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(3-iodo-1,5-dimethylindazol-6-yl)amino]acetyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 123458188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).