[(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]-tert-butylcarbamic acid

C30H43FN4O4 — CID 66972579

IUPAC[(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]-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]1c2ccccc2C[C@@H]1F)C1CCCCC1
InChIInChI=1S/C30H43FN4O4/c1-30(2,3)35(29(38)39)26(19-10-5-4-6-11-19)28(37)34-17-21-13-9-15-33(21)18-24(34)27(36)32-25-22-14-8-7-12-20(22)16-23(25)31/h7-8,12,14,19,21,23-26H,4-6,9-11,13,15-18H2,1-3H3,(H,32,36)(H,38,39)/t21-,23+,24+,25+,26+/m1/s1
InChIKeyPIWZIHZNXQOPRC-KAPZOZIZSA-N
MW542.70 g/mol
LogP4.14
Rot. Bonds5

About [(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]-tert-butylcarbamic acid

[(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]-tert-butylcarbamic acid (PubChem CID 66972579) has the molecular formula C30H43FN4O4 and a molecular weight of 542.70 g/mol. Its IUPAC name is [(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]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(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]-tert-butylcarbamic acid
PubChem CID66972579
Molecular FormulaC30H43FN4O4
Molecular Weight542.70 g/mol
Exact Mass542.33
IUPAC Name[(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]-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]1c2ccccc2C[C@@H]1F)C1CCCCC1
InChIInChI=1S/C30H43FN4O4/c1-30(2,3)35(29(38)39)26(19-10-5-4-6-11-19)28(37)34-17-21-13-9-15-33(21)18-24(34)27(36)32-25-22-14-8-7-12-20(22)16-23(25)31/h7-8,12,14,19,21,23-26H,4-6,9-11,13,15-18H2,1-3H3,(H,32,36)(H,38,39)/t21-,23+,24+,25+,26+/m1/s1
InChIKeyPIWZIHZNXQOPRC-KAPZOZIZSA-N
XLogP4.14
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(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]-tert-butylcarbamic acid with MolForge

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Related Compounds

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CID 145982227
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 145985393
(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
CID 66972991
[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
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CID 10289466
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2-[[(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetyl]-methylamino]acetic acid
CID 57439057

Frequently Asked Questions

What is the IUPAC name of [(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]-tert-butylcarbamic acid?
The IUPAC name of [(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]-tert-butylcarbamic acid (CID 66972579) is [(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]-tert-butylcarbamic acid.
What is the SMILES notation for [(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]-tert-butylcarbamic acid?
The canonical SMILES for [(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]-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]1c2ccccc2C[C@@H]1F)C1CCCCC1.
What is the InChIKey of [(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]-tert-butylcarbamic acid?
The InChIKey is PIWZIHZNXQOPRC-KAPZOZIZSA-N. The full InChI is InChI=1S/C30H43FN4O4/c1-30(2,3)35(29(38)39)26(19-10-5-4-6-11-19)28(37)34-17-21-13-9-15-33(21)18-24(34)27(36)32-25-22-14-8-7-12-20(22)16-23(25)31/h7-8,12,14,19,21,23-26H,4-6,9-11,13,15-18H2,1-3H3,(H,32,36)(H,38,39)/t21-,23+,24+,25+,26+/m1/s1.
What are the key properties of [(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]-tert-butylcarbamic acid?
[(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]-tert-butylcarbamic acid has a molecular weight of 542.70 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-tert-butylcarbamic acid is sourced from PubChem (CID 66972579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).