[(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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid

C34H50FN5O5 — CID 66972555

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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)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)C1CCCCC1)N(CC(C)(C)C)C(=O)O
InChIInChI=1S/C34H50FN5O5/c1-21(40(33(44)45)20-34(2,3)4)30(41)36-28(22-11-6-5-7-12-22)32(43)39-18-24-14-10-16-38(24)19-27(39)31(42)37-29-25-15-9-8-13-23(25)17-26(29)35/h8-9,13,15,21-22,24,26-29H,5-7,10-12,14,16-20H2,1-4H3,(H,36,41)(H,37,42)(H,44,45)/t21-,24+,26-,27-,28-,29-/m0/s1
InChIKeyHOVFNBUGQFHJEZ-BJWGUXJWSA-N
MW627.80 g/mol
LogP3.89
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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66972555) has the molecular formula C34H50FN5O5 and a molecular weight of 627.80 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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
PubChem CID66972555
Molecular FormulaC34H50FN5O5
Molecular Weight627.80 g/mol
Exact Mass627.38
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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)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)C1CCCCC1)N(CC(C)(C)C)C(=O)O
InChIInChI=1S/C34H50FN5O5/c1-21(40(33(44)45)20-34(2,3)4)30(41)36-28(22-11-6-5-7-12-22)32(43)39-18-24-14-10-16-38(24)19-27(39)31(42)37-29-25-15-9-8-13-23(25)17-26(29)35/h8-9,13,15,21-22,24,26-29H,5-7,10-12,14,16-20H2,1-4H3,(H,36,41)(H,37,42)(H,44,45)/t21-,24+,26-,27-,28-,29-/m0/s1
InChIKeyHOVFNBUGQFHJEZ-BJWGUXJWSA-N
XLogP3.89
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.80
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid with MolForge

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Related Compounds

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CID 145982227
(3s,8ar)-2-{(2s)-2-Cyclohexyl-2-[(N-Methyl-L-Alanyl)amino]acetyl}-N-[(1r)-1,2,3,4-Tetrahydronaphthalen-1-Yl]octahydropyrrolo[1,2-A]pyrazine-3-Carboxamide
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CID 78225458
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1-[1-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
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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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid (CID 66972555) 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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)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)C1CCCCC1)N(CC(C)(C)C)C(=O)O.
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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is HOVFNBUGQFHJEZ-BJWGUXJWSA-N. The full InChI is InChI=1S/C34H50FN5O5/c1-21(40(33(44)45)20-34(2,3)4)30(41)36-28(22-11-6-5-7-12-22)32(43)39-18-24-14-10-16-38(24)19-27(39)31(42)37-29-25-15-9-8-13-23(25)17-26(29)35/h8-9,13,15,21-22,24,26-29H,5-7,10-12,14,16-20H2,1-4H3,(H,36,41)(H,37,42)(H,44,45)/t21-,24+,26-,27-,28-,29-/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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 627.80 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66972555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).