[(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate

C27H28F3N5O5 — CID 90046735

About [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate

[(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate (PubChem CID 90046735) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate.

Molecular Properties

• Compound Name: [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate
• PubChem CID: 90046735
• Molecular Formula: C27H28F3N5O5
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.20
• IUPAC Name: [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate
• SMILES: NC(=O)OC[C@@H]1CO[C@H](COc2c(F)cncc2N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)CN1
• InChI: InChI=1S/C27H28F3N5O5/c28-17-3-1-16(2-4-17)9-23(26(36)34-19-7-5-18(29)6-8-19)35-24-12-32-11-22(30)25(24)39-15-21-10-33-20(13-38-21)14-40-27(31)37/h1-8,11-12,20-21,23,33,35H,9-10,13-15H2,(H2,31,37)(H,34,36)/t20-,21-,23-/m0/s1
• InChIKey: MSVPONRRWMTTPC-FUDKSRODSA-N
• XLogP: 2.99
• TPSA: 136.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate?

The IUPAC name of [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate (CID 90046735) is [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate.

What is the SMILES notation for [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate?

The canonical SMILES for [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate is NC(=O)OC[C@@H]1CO[C@H](COc2c(F)cncc2N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)CN1.

What is the InChIKey of [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate?

The InChIKey is MSVPONRRWMTTPC-FUDKSRODSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c28-17-3-1-16(2-4-17)9-23(26(36)34-19-7-5-18(29)6-8-19)35-24-12-32-11-22(30)25(24)39-15-21-10-33-20(13-38-21)14-40-27(31)37/h1-8,11-12,20-21,23,33,35H,9-10,13-15H2,(H2,31,37)(H,34,36)/t20-,21-,23-/m0/s1.

What are the key properties of [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate?

[(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate has a molecular weight of 559.55 g/mol, XLogP of 2.99, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate is sourced from PubChem (CID 90046735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).