[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate

C32H38F3N5O5 — CID 73438180

About [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate (PubChem CID 73438180) has the molecular formula C32H38F3N5O5 and a molecular weight of 629.68 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate
• PubChem CID: 73438180
• Molecular Formula: C32H38F3N5O5
• Molecular Weight: 629.68 g/mol
• Exact Mass: 629.28
• IUPAC Name: [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate
• SMILES: CC(C)(CO)NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1
• InChI: InChI=1S/C32H38F3N5O5/c1-32(2,18-41)40-31(43)45-17-23-16-44-24(13-38-23)11-12-25-26(35)14-37-15-27(25)39-30(42)29(36)28(19-3-7-21(33)8-4-19)20-5-9-22(34)10-6-20/h3-10,14-15,23-24,28-29,38,41H,11-13,16-18,36H2,1-2H3,(H,39,42)(H,40,43)/t23-,24+,29-/m0/s1
• InChIKey: SIKQZVOLTLIGGX-IRYADYCUSA-N
• XLogP: 3.38
• TPSA: 147.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate?

The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate (CID 73438180) is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate.

What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate?

The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate is CC(C)(CO)NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1.

What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate?

The InChIKey is SIKQZVOLTLIGGX-IRYADYCUSA-N. The full InChI is InChI=1S/C32H38F3N5O5/c1-32(2,18-41)40-31(43)45-17-23-16-44-24(13-38-23)11-12-25-26(35)14-37-15-27(25)39-30(42)29(36)28(19-3-7-21(33)8-4-19)20-5-9-22(34)10-6-20/h3-10,14-15,23-24,28-29,38,41H,11-13,16-18,36H2,1-2H3,(H,39,42)(H,40,43)/t23-,24+,29-/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate?

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate has a molecular weight of 629.68 g/mol, XLogP of 3.38, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 73438180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).