tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate

C41H53FN4O6 — CID 10794954

About tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate

tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate (PubChem CID 10794954) has the molecular formula C41H53FN4O6 and a molecular weight of 716.90 g/mol. Its IUPAC name is tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
• PubChem CID: 10794954
• Molecular Formula: C41H53FN4O6
• Molecular Weight: 716.90 g/mol
• Exact Mass: 716.39
• IUPAC Name: tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
• SMILES: C[C@@H](O)CNC(=O)[C@@H](Cc1ccc(F)cc1)N(C)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H53FN4O6/c1-28(47)27-43-37(49)34(25-30-18-22-33(42)23-19-30)46(8)38(50)35(26-29-16-20-32(21-17-29)31-13-10-9-11-14-31)45(7)36(48)15-12-24-41(5,6)44-39(51)52-40(2,3)4/h9-23,28,34-35,47H,24-27H2,1-8H3,(H,43,49)(H,44,51)/b15-12+/t28-,34-,35-/m1/s1
• InChIKey: NZVVPABTNKTMBM-ZBLKUPEBSA-N
• XLogP: 5.68
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.90
LogP ≤ 5	5.68
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-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate (CID 10794954) is tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate is C[C@@H](O)CNC(=O)[C@@H](Cc1ccc(F)cc1)N(C)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

The InChIKey is NZVVPABTNKTMBM-ZBLKUPEBSA-N. The full InChI is InChI=1S/C41H53FN4O6/c1-28(47)27-43-37(49)34(25-30-18-22-33(42)23-19-30)46(8)38(50)35(26-29-16-20-32(21-17-29)31-13-10-9-11-14-31)45(7)36(48)15-12-24-41(5,6)44-39(51)52-40(2,3)4/h9-23,28,34-35,47H,24-27H2,1-8H3,(H,43,49)(H,44,51)/b15-12+/t28-,34-,35-/m1/s1.

What are the key properties of tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate has a molecular weight of 716.90 g/mol, XLogP of 5.68, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate is sourced from PubChem (CID 10794954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).