tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

C34H39F3N4O7 — CID 118163287

About tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (PubChem CID 118163287) has the molecular formula C34H39F3N4O7 and a molecular weight of 672.70 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
• PubChem CID: 118163287
• Molecular Formula: C34H39F3N4O7
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.28
• IUPAC Name: tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
• SMILES: COC(=O)NC(C(=O)Nc1cncc(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/C34H39F3N4O7/c1-34(2,3)48-33(45)41-17-25(47-19-24(41)18-42)13-14-26-27(37)15-38-16-28(26)39-31(43)30(40-32(44)46-4)29(20-5-9-22(35)10-6-20)21-7-11-23(36)12-8-21/h5-12,15-16,24-25,29-30,42H,13-14,17-19H2,1-4H3,(H,39,43)(H,40,44)/t24-,25-,30?/m1/s1
• InChIKey: UVKTVBYJYZHVJI-KUZPKSQGSA-N
• XLogP: 4.92
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.70
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (CID 118163287) is tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is COC(=O)NC(C(=O)Nc1cncc(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-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?

The InChIKey is UVKTVBYJYZHVJI-KUZPKSQGSA-N. The full InChI is InChI=1S/C34H39F3N4O7/c1-34(2,3)48-33(45)41-17-25(47-19-24(41)18-42)13-14-26-27(37)15-38-16-28(26)39-31(43)30(40-32(44)46-4)29(20-5-9-22(35)10-6-20)21-7-11-23(36)12-8-21/h5-12,15-16,24-25,29-30,42H,13-14,17-19H2,1-4H3,(H,39,43)(H,40,44)/t24-,25-,30?/m1/s1.

What are the key properties of tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?

tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate has a molecular weight of 672.70 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 118163287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).