propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C31H45FN4O6 — CID 511060

About propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 511060) has the molecular formula C31H45FN4O6 and a molecular weight of 588.72 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 511060
• Molecular Formula: C31H45FN4O6
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.33
• IUPAC Name: propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1[C@@H]2CCC(F)[C@@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C31H45FN4O6/c1-7-11-24(27(37)29(39)33-19(6)20-12-9-8-10-13-20)34-28(38)26-21-14-15-23(32)22(21)16-36(26)30(40)25(17(2)3)35-31(41)42-18(4)5/h8-10,12-13,17-19,21-26H,7,11,14-16H2,1-6H3,(H,33,39)(H,34,38)(H,35,41)/t19-,21+,22+,23?,24?,25-,26-/m0/s1
• InChIKey: JRKSFILQPNGPCC-QUCYSQCZSA-N
• XLogP: 3.45
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 511060) is propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1[C@@H]2CCC(F)[C@@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.

What is the InChIKey of propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JRKSFILQPNGPCC-QUCYSQCZSA-N. The full InChI is InChI=1S/C31H45FN4O6/c1-7-11-24(27(37)29(39)33-19(6)20-12-9-8-10-13-20)34-28(38)26-21-14-15-23(32)22(21)16-36(26)30(40)25(17(2)3)35-31(41)42-18(4)5/h8-10,12-13,17-19,21-26H,7,11,14-16H2,1-6H3,(H,33,39)(H,34,38)(H,35,41)/t19-,21+,22+,23?,24?,25-,26-/m0/s1.

What are the key properties of propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 588.72 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(2S)-1-[(3S,3aR,6aS)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 511060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).