tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C34H44F2N6O7 — CID 139452329

About tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 139452329) has the molecular formula C34H44F2N6O7 and a molecular weight of 686.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 139452329
• Molecular Formula: C34H44F2N6O7
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.32
• IUPAC Name: tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)NC(C(=O)N1Cc2ccc(NC(=O)CCN)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H44F2N6O7/c1-19(41(5)33(47)49-34(2,3)4)30(44)39-27(20-12-15-48-16-13-20)32(46)42-18-21-9-10-22(38-26(43)11-14-37)17-23(21)29(42)31(45)40-28-24(35)7-6-8-25(28)36/h6-10,17,19-20,27,29H,11-16,18,37H2,1-5H3,(H,38,43)(H,39,44)(H,40,45)/t19-,27?,29-/m0/s1
• InChIKey: DUIHKJRRENVCCJ-FFQCAKHZSA-N
• XLogP: 3.44
• TPSA: 172.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 139452329) is tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)NC(C(=O)N1Cc2ccc(NC(=O)CCN)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is DUIHKJRRENVCCJ-FFQCAKHZSA-N. The full InChI is InChI=1S/C34H44F2N6O7/c1-19(41(5)33(47)49-34(2,3)4)30(44)39-27(20-12-15-48-16-13-20)32(46)42-18-21-9-10-22(38-26(43)11-14-37)17-23(21)29(42)31(45)40-28-24(35)7-6-8-25(28)36/h6-10,17,19-20,27,29H,11-16,18,37H2,1-5H3,(H,38,43)(H,39,44)(H,40,45)/t19-,27?,29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 686.76 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[2-[(1S)-6-(3-aminopropanoylamino)-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 139452329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).