tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C29H46FN5O6 — CID 167425079

About tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 167425079) has the molecular formula C29H46FN5O6 and a molecular weight of 579.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 167425079
• Molecular Formula: C29H46FN5O6
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.34
• IUPAC Name: tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C[C@@H]1C=C[C@H](C)[C@@]2(F)CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)[C@@H]12
• InChI: InChI=1S/C29H46FN5O6/c1-15-9-10-16(2)29(30)14-35(25(39)21(27(3,4)5)34-26(40)41-28(6,7)8)20(19(15)29)24(38)33-18(22(31)36)13-17-11-12-32-23(17)37/h9-10,15-21H,11-14H2,1-8H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t15-,16+,17+,18+,19-,20+,21-,29+/m1/s1
• InChIKey: FYIIDWPWEHYDOU-DAHFPFTBSA-N
• XLogP: 1.80
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 167425079) is tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C[C@@H]1C=C[C@H](C)[C@@]2(F)CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(N)=O)[C@@H]12.

What is the InChIKey of tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FYIIDWPWEHYDOU-DAHFPFTBSA-N. The full InChI is InChI=1S/C29H46FN5O6/c1-15-9-10-16(2)29(30)14-35(25(39)21(27(3,4)5)34-26(40)41-28(6,7)8)20(19(15)29)24(38)33-18(22(31)36)13-17-11-12-32-23(17)37/h9-10,15-21H,11-14H2,1-8H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t15-,16+,17+,18+,19-,20+,21-,29+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 579.71 g/mol, XLogP of 1.80, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(3S,3aR,4R,7S,7aS)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-7a-fluoro-4,7-dimethyl-3,3a,4,7-tetrahydro-1H-isoindol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 167425079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).