[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid

C33H48FN5O6 — CID 66973064

IUPAC[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
SMILESC[C@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCOCC1)C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C33H48FN5O6/c1-19(28(33(2,3)4)37-32(43)44)29(40)35-26(20-11-14-45-15-12-20)31(42)39-17-22-9-7-13-38(22)18-25(39)30(41)36-27-23-10-6-5-8-21(23)16-24(27)34/h5-6,8,10,19-20,22,24-28,37H,7,9,11-18H2,1-4H3,(H,35,40)(H,36,41)(H,43,44)/t19-,22+,24-,25-,26-,27-,28?/m0/s1
InChIKeyYCEAZWLFBXYASA-YNYYXDRLSA-N
MW629.77 g/mol
LogP2.64
Rot. Bonds8

About [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid

[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid (PubChem CID 66973064) has the molecular formula C33H48FN5O6 and a molecular weight of 629.77 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
PubChem CID66973064
Molecular FormulaC33H48FN5O6
Molecular Weight629.77 g/mol
Exact Mass629.36
IUPAC Name[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
SMILESC[C@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCOCC1)C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C33H48FN5O6/c1-19(28(33(2,3)4)37-32(43)44)29(40)35-26(20-11-14-45-15-12-20)31(42)39-17-22-9-7-13-38(22)18-25(39)30(41)36-27-23-10-6-5-8-21(23)16-24(27)34/h5-6,8,10,19-20,22,24-28,37H,7,9,11-18H2,1-4H3,(H,35,40)(H,36,41)(H,43,44)/t19-,22+,24-,25-,26-,27-,28?/m0/s1
InChIKeyYCEAZWLFBXYASA-YNYYXDRLSA-N
XLogP2.64
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.77
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid (CID 66973064) is [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid is C[C@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCOCC1)C(NC(=O)O)C(C)(C)C.
What is the InChIKey of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?
The InChIKey is YCEAZWLFBXYASA-YNYYXDRLSA-N. The full InChI is InChI=1S/C33H48FN5O6/c1-19(28(33(2,3)4)37-32(43)44)29(40)35-26(20-11-14-45-15-12-20)31(42)39-17-22-9-7-13-38(22)18-25(39)30(41)36-27-23-10-6-5-8-21(23)16-24(27)34/h5-6,8,10,19-20,22,24-28,37H,7,9,11-18H2,1-4H3,(H,35,40)(H,36,41)(H,43,44)/t19-,22+,24-,25-,26-,27-,28?/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?
[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid has a molecular weight of 629.77 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid is sourced from PubChem (CID 66973064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).