tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

C38H46F3N3O7 — CID 158314853

About tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (PubChem CID 158314853) has the molecular formula C38H46F3N3O7 and a molecular weight of 713.79 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
• PubChem CID: 158314853
• Molecular Formula: C38H46F3N3O7
• Molecular Weight: 713.79 g/mol
• Exact Mass: 713.33
• IUPAC Name: tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)Cc1cncc(F)c1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CO)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C38H46F3N3O7/c1-37(2,3)50-35(47)43-34(33(23-7-11-26(39)12-8-23)24-9-13-27(40)14-10-24)32(46)17-25-18-42-19-31(41)30(25)16-15-29-20-44(28(21-45)22-49-29)36(48)51-38(4,5)6/h7-14,18-19,28-29,33-34,45H,15-17,20-22H2,1-6H3,(H,43,47)/t28-,29-,34-/m1/s1
• InChIKey: KCNGRNZJSCJSCY-PFXPGVKDSA-N
• XLogP: 6.27
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.79
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (CID 158314853) is tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)Cc1cncc(F)c1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CO)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?

The InChIKey is KCNGRNZJSCJSCY-PFXPGVKDSA-N. The full InChI is InChI=1S/C38H46F3N3O7/c1-37(2,3)50-35(47)43-34(33(23-7-11-26(39)12-8-23)24-9-13-27(40)14-10-24)32(46)17-25-18-42-19-31(41)30(25)16-15-29-20-44(28(21-45)22-49-29)36(48)51-38(4,5)6/h7-14,18-19,28-29,33-34,45H,15-17,20-22H2,1-6H3,(H,43,47)/t28-,29-,34-/m1/s1.

What are the key properties of tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?

tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate has a molecular weight of 713.79 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 158314853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).