tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen

C27H42FN5O7 — CID 143826718

About tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen

tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen (PubChem CID 143826718) has the molecular formula C27H42FN5O7 and a molecular weight of 567.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen
• PubChem CID: 143826718
• Molecular Formula: C27H42FN5O7
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.31
• IUPAC Name: tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen
• SMILES: C=CC(=O)N(CC)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(N)=O.O=C(O)N1Cc2cccc(F)c2C1.[H][H].[H][H]
• InChI: InChI=1S/C18H30N4O5.C9H8FNO2.2H2/c1-6-14(23)21(7-2)11-12(20-17(26)27-18(3,4)5)16(25)22-10-8-9-13(22)15(19)24;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;;/h6,12-13H,1,7-11H2,2-5H3,(H2,19,24)(H,20,26);1-3H,4-5H2,(H,12,13);2*1H/t12-,13?;;;/m0.../s1
• InChIKey: YPZVUKWTCDJXBW-MFTGNEADSA-N
• XLogP: 2.70
• TPSA: 162.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen?

The IUPAC name of tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen (CID 143826718) is tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen.

What is the SMILES notation for tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen?

The canonical SMILES for tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen is C=CC(=O)N(CC)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(N)=O.O=C(O)N1Cc2cccc(F)c2C1.[H][H].[H][H].

What is the InChIKey of tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen?

The InChIKey is YPZVUKWTCDJXBW-MFTGNEADSA-N. The full InChI is InChI=1S/C18H30N4O5.C9H8FNO2.2H2/c1-6-14(23)21(7-2)11-12(20-17(26)27-18(3,4)5)16(25)22-10-8-9-13(22)15(19)24;10-8-3-1-2-6-4-11(9(12)13)5-7(6)8;;/h6,12-13H,1,7-11H2,2-5H3,(H2,19,24)(H,20,26);1-3H,4-5H2,(H,12,13);2*1H/t12-,13?;;;/m0.../s1.

What are the key properties of tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen?

tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen has a molecular weight of 567.66 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-[ethyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 143826718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).