tert-butyl N-[(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]-N-methylcarbamate

C34H50FN5O5 — CID 86650968

IUPACtert-butyl N-[(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]-N-methylcarbamate
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(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H50FN5O5/c1-21(38(5)33(44)45-34(2,3)4)30(41)36-28(22-12-7-6-8-13-22)32(43)40-19-24-15-11-17-39(24)20-27(40)31(42)37-29-25-16-10-9-14-23(25)18-26(29)35/h9-10,14,16,21-22,24,26-29H,6-8,11-13,15,17-20H2,1-5H3,(H,36,41)(H,37,42)/t21-,24+,26-,27-,28-,29-/m0/s1
InChIKeyOPGOUZCZUUNNQI-BJWGUXJWSA-N
MW627.80 g/mol
LogP3.73
Rot. Bonds7

About tert-butyl N-[(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]-N-methylcarbamate

tert-butyl N-[(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]-N-methylcarbamate (PubChem CID 86650968) has the molecular formula C34H50FN5O5 and a molecular weight of 627.80 g/mol. Its IUPAC name is tert-butyl N-[(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]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(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]-N-methylcarbamate
PubChem CID86650968
Molecular FormulaC34H50FN5O5
Molecular Weight627.80 g/mol
Exact Mass627.38
IUPAC Nametert-butyl N-[(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]-N-methylcarbamate
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(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H50FN5O5/c1-21(38(5)33(44)45-34(2,3)4)30(41)36-28(22-12-7-6-8-13-22)32(43)40-19-24-15-11-17-39(24)20-27(40)31(42)37-29-25-16-10-9-14-23(25)18-26(29)35/h9-10,14,16,21-22,24,26-29H,6-8,11-13,15,17-20H2,1-5H3,(H,36,41)(H,37,42)/t21-,24+,26-,27-,28-,29-/m0/s1
InChIKeyOPGOUZCZUUNNQI-BJWGUXJWSA-N
XLogP3.73
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.80
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(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]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(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]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(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]-N-methylcarbamate (CID 86650968) is tert-butyl N-[(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]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(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]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(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]-N-methylcarbamate 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(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(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]-N-methylcarbamate?
The InChIKey is OPGOUZCZUUNNQI-BJWGUXJWSA-N. The full InChI is InChI=1S/C34H50FN5O5/c1-21(38(5)33(44)45-34(2,3)4)30(41)36-28(22-12-7-6-8-13-22)32(43)40-19-24-15-11-17-39(24)20-27(40)31(42)37-29-25-16-10-9-14-23(25)18-26(29)35/h9-10,14,16,21-22,24,26-29H,6-8,11-13,15,17-20H2,1-5H3,(H,36,41)(H,37,42)/t21-,24+,26-,27-,28-,29-/m0/s1.
What are the key properties of tert-butyl N-[(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]-N-methylcarbamate?
tert-butyl N-[(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]-N-methylcarbamate has a molecular weight of 627.80 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(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]-N-methylcarbamate is sourced from PubChem (CID 86650968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).