benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C30H38F2N4O5 — CID 67606709

IUPACbenzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCC2NCC(Oc3ccc(F)c(F)c3)C21)C(C)(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H38F2N4O5/c1-18(35(5)29(39)40-17-19-9-7-6-8-10-19)27(37)34-26(30(2,3)4)28(38)36-14-13-23-25(36)24(16-33-23)41-20-11-12-21(31)22(32)15-20/h6-12,15,18,23-26,33H,13-14,16-17H2,1-5H3,(H,34,37)
InChIKeyQKQASLJUPBAEDS-UHFFFAOYSA-N
MW572.65 g/mol
LogP3.47
Rot. Bonds8

About benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 67606709) has the molecular formula C30H38F2N4O5 and a molecular weight of 572.65 g/mol. Its IUPAC name is benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID67606709
Molecular FormulaC30H38F2N4O5
Molecular Weight572.65 g/mol
Exact Mass572.28
IUPAC Namebenzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCC2NCC(Oc3ccc(F)c(F)c3)C21)C(C)(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H38F2N4O5/c1-18(35(5)29(39)40-17-19-9-7-6-8-10-19)27(37)34-26(30(2,3)4)28(38)36-14-13-23-25(36)24(16-33-23)41-20-11-12-21(31)22(32)15-20/h6-12,15,18,23-26,33H,13-14,16-17H2,1-5H3,(H,34,37)
InChIKeyQKQASLJUPBAEDS-UHFFFAOYSA-N
XLogP3.47
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 67606709) is benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CCC2NCC(Oc3ccc(F)c(F)c3)C21)C(C)(C)C)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is QKQASLJUPBAEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N4O5/c1-18(35(5)29(39)40-17-19-9-7-6-8-10-19)27(37)34-26(30(2,3)4)28(38)36-14-13-23-25(36)24(16-33-23)41-20-11-12-21(31)22(32)15-20/h6-12,15,18,23-26,33H,13-14,16-17H2,1-5H3,(H,34,37).
What are the key properties of benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 572.65 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[1-[6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 67606709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).