tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate

C34H39ClF3N3O5 — CID 122601436

About tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate

tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate (PubChem CID 122601436) has the molecular formula C34H39ClF3N3O5 and a molecular weight of 662.15 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate
• PubChem CID: 122601436
• Molecular Formula: C34H39ClF3N3O5
• Molecular Weight: 662.15 g/mol
• Exact Mass: 661.25
• IUPAC Name: tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate
• SMILES: CCC(Cc1c(F)cncc1NC(=O)C[C@H](c1cccc(F)c1)c1ccc(Cl)c(F)c1)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CO)CO1
• InChI: InChI=1S/C34H39ClF3N3O5/c1-5-20(31-17-41(24(18-42)19-45-31)33(44)46-34(2,3)4)12-26-29(38)15-39-16-30(26)40-32(43)14-25(21-7-6-8-23(36)11-21)22-9-10-27(35)28(37)13-22/h6-11,13,15-16,20,24-25,31,42H,5,12,14,17-19H2,1-4H3,(H,40,43)/t20?,24-,25-,31+/m1/s1
• InChIKey: HFUIUZNFUJHZIM-FGSQZWEXSA-N
• XLogP: 6.88
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.15
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate (CID 122601436) is tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate is CCC(Cc1c(F)cncc1NC(=O)C[C@H](c1cccc(F)c1)c1ccc(Cl)c(F)c1)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CO)CO1.

What is the InChIKey of tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate?

The InChIKey is HFUIUZNFUJHZIM-FGSQZWEXSA-N. The full InChI is InChI=1S/C34H39ClF3N3O5/c1-5-20(31-17-41(24(18-42)19-45-31)33(44)46-34(2,3)4)12-26-29(38)15-39-16-30(26)40-32(43)14-25(21-7-6-8-23(36)11-21)22-9-10-27(35)28(37)13-22/h6-11,13,15-16,20,24-25,31,42H,5,12,14,17-19H2,1-4H3,(H,40,43)/t20?,24-,25-,31+/m1/s1.

What are the key properties of tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate?

tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate has a molecular weight of 662.15 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 122601436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).