[(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate

C28H28F4N4O5 — CID 90076536

About [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate

[(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate (PubChem CID 90076536) has the molecular formula C28H28F4N4O5 and a molecular weight of 576.55 g/mol. Its IUPAC name is [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate.

Molecular Properties

• Compound Name: [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate
• PubChem CID: 90076536
• Molecular Formula: C28H28F4N4O5
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.20
• IUPAC Name: [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate
• SMILES: NC(=O)OC[C@@H]1CO[C@H](COc2c(F)cc(F)cc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1
• InChI: InChI=1S/C28H28F4N4O5/c29-17-5-1-15(2-6-17)24(16-3-7-18(30)8-4-16)25(33)27(37)36-23-10-19(31)9-22(32)26(23)40-14-21-11-35-20(12-39-21)13-41-28(34)38/h1-10,20-21,24-25,35H,11-14,33H2,(H2,34,38)(H,36,37)/t20-,21-,25-/m0/s1
• InChIKey: BPFCVFOBVDYBDR-WATLYSKOSA-N
• XLogP: 3.17
• TPSA: 137.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate?

The IUPAC name of [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate (CID 90076536) is [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate.

What is the SMILES notation for [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate?

The canonical SMILES for [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate is NC(=O)OC[C@@H]1CO[C@H](COc2c(F)cc(F)cc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1.

What is the InChIKey of [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate?

The InChIKey is BPFCVFOBVDYBDR-WATLYSKOSA-N. The full InChI is InChI=1S/C28H28F4N4O5/c29-17-5-1-15(2-6-17)24(16-3-7-18(30)8-4-16)25(33)27(37)36-23-10-19(31)9-22(32)26(23)40-14-21-11-35-20(12-39-21)13-41-28(34)38/h1-10,20-21,24-25,35H,11-14,33H2,(H2,34,38)(H,36,37)/t20-,21-,25-/m0/s1.

What are the key properties of [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate?

[(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate has a molecular weight of 576.55 g/mol, XLogP of 3.17, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-6-[[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-4,6-difluorophenoxy]methyl]morpholin-3-yl]methyl carbamate is sourced from PubChem (CID 90076536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).