tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium

C37H49FLrN6O6-2 — CID 178149954

About tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium

tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium (PubChem CID 178149954) has the molecular formula C37H49FLrN6O6-2 and a molecular weight of 954.83 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium
• PubChem CID: 178149954
• Molecular Formula: C37H49FLrN6O6-2
• Molecular Weight: 954.83 g/mol
• Exact Mass: 954.48
• IUPAC Name: tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium
• SMILES: [CH2-]N(CCN([CH-]C)C(=O)OC(C)(C)C)C[C@@H](Oc1cc(C)c(C(=O)Nc2ccn(C)n2)cc1C(=O)NC[C@H]1CCCO1)c1ccc(C)c(F)c1.[Lr]
• InChI: InChI=1S/C37H49FN6O6.Lr/c1-9-44(36(47)50-37(4,5)6)17-16-42(7)23-32(26-13-12-24(2)30(38)20-26)49-31-19-25(3)28(35(46)40-33-14-15-43(8)41-33)21-29(31)34(45)39-22-27-11-10-18-48-27;/h9,12-15,19-21,27,32H,7,10-11,16-18,22-23H2,1-6,8H3,(H,39,45)(H,40,41,46);/q-2;/t27-,32-;/m1./s1
• InChIKey: VODMJASJUUPHFP-CEXZUDLPSA-N
• XLogP: 5.97
• TPSA: 127.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.83
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium?

The IUPAC name of tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium (CID 178149954) is tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium.

What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium?

The canonical SMILES for tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium is [CH2-]N(CCN([CH-]C)C(=O)OC(C)(C)C)C[C@@H](Oc1cc(C)c(C(=O)Nc2ccn(C)n2)cc1C(=O)NC[C@H]1CCCO1)c1ccc(C)c(F)c1.[Lr].

What is the InChIKey of tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium?

The InChIKey is VODMJASJUUPHFP-CEXZUDLPSA-N. The full InChI is InChI=1S/C37H49FN6O6.Lr/c1-9-44(36(47)50-37(4,5)6)17-16-42(7)23-32(26-13-12-24(2)30(38)20-26)49-31-19-25(3)28(35(46)40-33-14-15-43(8)41-33)21-29(31)34(45)39-22-27-11-10-18-48-27;/h9,12-15,19-21,27,32H,7,10-11,16-18,22-23H2,1-6,8H3,(H,39,45)(H,40,41,46);/q-2;/t27-,32-;/m1./s1.

What are the key properties of tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium?

tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium has a molecular weight of 954.83 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium is sourced from PubChem (CID 178149954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).