[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid

C36H52F3N5O7 — CID 66972771

IUPAC[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
SMILESCCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@@H](CF)N(CC(C)(C)C)C(=O)O)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1
InChIInChI=1S/C36H52F3N5O7/c1-5-50-24-16-23-18-43(28(20-42(23)19-24)32(46)40-26-12-15-51-29-9-7-6-8-25(26)29)33(47)30(22-10-13-36(38,39)14-11-22)41-31(45)27(17-37)44(34(48)49)21-35(2,3)4/h6-9,22-24,26-28,30H,5,10-21H2,1-4H3,(H,40,46)(H,41,45)(H,48,49)/t23-,24-,26-,27-,28+,30+/m1/s1
InChIKeyIEIPKYWRIAGJDB-WNHGOKIFSA-N
MW723.83 g/mol
LogP3.99
Rot. Bonds11

About [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid

[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66972771) has the molecular formula C36H52F3N5O7 and a molecular weight of 723.83 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
PubChem CID66972771
Molecular FormulaC36H52F3N5O7
Molecular Weight723.83 g/mol
Exact Mass723.38
IUPAC Name[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
SMILESCCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@@H](CF)N(CC(C)(C)C)C(=O)O)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1
InChIInChI=1S/C36H52F3N5O7/c1-5-50-24-16-23-18-43(28(20-42(23)19-24)32(46)40-26-12-15-51-29-9-7-6-8-25(26)29)33(47)30(22-10-13-36(38,39)14-11-22)41-31(45)27(17-37)44(34(48)49)21-35(2,3)4/h6-9,22-24,26-28,30H,5,10-21H2,1-4H3,(H,40,46)(H,41,45)(H,48,49)/t23-,24-,26-,27-,28+,30+/m1/s1
InChIKeyIEIPKYWRIAGJDB-WNHGOKIFSA-N
XLogP3.99
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.83
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid (CID 66972771) is [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid is CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@@H](CF)N(CC(C)(C)C)C(=O)O)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1.
What is the InChIKey of [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is IEIPKYWRIAGJDB-WNHGOKIFSA-N. The full InChI is InChI=1S/C36H52F3N5O7/c1-5-50-24-16-23-18-43(28(20-42(23)19-24)32(46)40-26-12-15-51-29-9-7-6-8-25(26)29)33(47)30(22-10-13-36(38,39)14-11-22)41-31(45)27(17-37)44(34(48)49)21-35(2,3)4/h6-9,22-24,26-28,30H,5,10-21H2,1-4H3,(H,40,46)(H,41,45)(H,48,49)/t23-,24-,26-,27-,28+,30+/m1/s1.
What are the key properties of [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 723.83 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-3-fluoro-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66972771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).