2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate

C32H48F2N6O6S — CID 174307658

IUPAC2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate
SMILESCNC1C(NC=O)CSC1CCCCC(=O)NCCOCCOC(=O)NC1(C)CCC(NCC(=O)N2Cc3cc(F)c(F)cc3C2)C1
InChIInChI=1S/C32H48F2N6O6S/c1-32(8-7-23(15-32)37-16-29(43)40-17-21-13-24(33)25(34)14-22(21)18-40)39-31(44)46-12-11-45-10-9-36-28(42)6-4-3-5-27-30(35-2)26(19-47-27)38-20-41/h13-14,20,23,26-27,30,35,37H,3-12,15-19H2,1-2H3,(H,36,42)(H,38,41)(H,39,44)
InChIKeyGKEBSFNVRUEFMF-UHFFFAOYSA-N
MW682.84 g/mol
LogP1.95
Rot. Bonds18

About 2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate

2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate (PubChem CID 174307658) has the molecular formula C32H48F2N6O6S and a molecular weight of 682.84 g/mol. Its IUPAC name is 2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate.

Molecular Properties

Compound Name2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate
PubChem CID174307658
Molecular FormulaC32H48F2N6O6S
Molecular Weight682.84 g/mol
Exact Mass682.33
IUPAC Name2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate
SMILESCNC1C(NC=O)CSC1CCCCC(=O)NCCOCCOC(=O)NC1(C)CCC(NCC(=O)N2Cc3cc(F)c(F)cc3C2)C1
InChIInChI=1S/C32H48F2N6O6S/c1-32(8-7-23(15-32)37-16-29(43)40-17-21-13-24(33)25(34)14-22(21)18-40)39-31(44)46-12-11-45-10-9-36-28(42)6-4-3-5-27-30(35-2)26(19-47-27)38-20-41/h13-14,20,23,26-27,30,35,37H,3-12,15-19H2,1-2H3,(H,36,42)(H,38,41)(H,39,44)
InChIKeyGKEBSFNVRUEFMF-UHFFFAOYSA-N
XLogP1.95
TPSA150.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.84
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate?
The IUPAC name of 2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate (CID 174307658) is 2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate.
What is the SMILES notation for 2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate?
The canonical SMILES for 2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate is CNC1C(NC=O)CSC1CCCCC(=O)NCCOCCOC(=O)NC1(C)CCC(NCC(=O)N2Cc3cc(F)c(F)cc3C2)C1.
What is the InChIKey of 2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate?
The InChIKey is GKEBSFNVRUEFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F2N6O6S/c1-32(8-7-23(15-32)37-16-29(43)40-17-21-13-24(33)25(34)14-22(21)18-40)39-31(44)46-12-11-45-10-9-36-28(42)6-4-3-5-27-30(35-2)26(19-47-27)38-20-41/h13-14,20,23,26-27,30,35,37H,3-12,15-19H2,1-2H3,(H,36,42)(H,38,41)(H,39,44).
What are the key properties of 2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate?
2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate has a molecular weight of 682.84 g/mol, XLogP of 1.95, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[4-formamido-3-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethyl N-[3-[[2-(5,6-difluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamate is sourced from PubChem (CID 174307658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).