[(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid

C30H44N4O5 — CID 66973247

IUPAC[(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIInChI=1S/C30H44N4O5/c1-30(2,3)34(29(37)38)26(20-10-5-4-6-11-20)28(36)33-18-21-12-9-16-32(21)19-24(33)27(35)31-23-15-17-39-25-14-8-7-13-22(23)25/h7-8,13-14,20-21,23-24,26H,4-6,9-12,15-19H2,1-3H3,(H,31,35)(H,37,38)/t21-,23+,24-,26-/m0/s1
InChIKeyNYKKJTDIWSEMAR-YUZJIJRXSA-N
MW540.71 g/mol
LogP4.03
Rot. Bonds5

About [(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid

[(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid (PubChem CID 66973247) has the molecular formula C30H44N4O5 and a molecular weight of 540.71 g/mol. Its IUPAC name is [(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid
PubChem CID66973247
Molecular FormulaC30H44N4O5
Molecular Weight540.71 g/mol
Exact Mass540.33
IUPAC Name[(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIInChI=1S/C30H44N4O5/c1-30(2,3)34(29(37)38)26(20-10-5-4-6-11-20)28(36)33-18-21-12-9-16-32(21)19-24(33)27(35)31-23-15-17-39-25-14-8-7-13-22(23)25/h7-8,13-14,20-21,23-24,26H,4-6,9-12,15-19H2,1-3H3,(H,31,35)(H,37,38)/t21-,23+,24-,26-/m0/s1
InChIKeyNYKKJTDIWSEMAR-YUZJIJRXSA-N
XLogP4.03
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid?
The IUPAC name of [(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid (CID 66973247) is [(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@H](C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.
What is the InChIKey of [(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid?
The InChIKey is NYKKJTDIWSEMAR-YUZJIJRXSA-N. The full InChI is InChI=1S/C30H44N4O5/c1-30(2,3)34(29(37)38)26(20-10-5-4-6-11-20)28(36)33-18-21-12-9-16-32(21)19-24(33)27(35)31-23-15-17-39-25-14-8-7-13-22(23)25/h7-8,13-14,20-21,23-24,26H,4-6,9-12,15-19H2,1-3H3,(H,31,35)(H,37,38)/t21-,23+,24-,26-/m0/s1.
What are the key properties of [(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid?
[(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid has a molecular weight of 540.71 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66973247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).