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

C27H28F3N5O5 — CID 86577955

IUPAC[(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate
SMILESNC(=O)OC[C@@H]1CO[C@H](COc2c(F)cncc2NC(=O)C(N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C27H28F3N5O5/c28-17-5-1-15(2-6-17)23(16-3-7-18(29)8-4-16)24(31)26(36)35-22-11-33-10-21(30)25(22)39-14-20-9-34-19(12-38-20)13-40-27(32)37/h1-8,10-11,19-20,23-24,34H,9,12-14,31H2,(H2,32,37)(H,35,36)/t19-,20-,24?/m0/s1
InChIKeyYAZLMLQPJRGBIA-ZRENRBBTSA-N
MW559.55 g/mol
LogP2.43
Rot. Bonds10

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

[(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate (PubChem CID 86577955) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is [(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate.

Molecular Properties

Compound Name[(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate
PubChem CID86577955
Molecular FormulaC27H28F3N5O5
Molecular Weight559.55 g/mol
Exact Mass559.20
IUPAC Name[(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate
SMILESNC(=O)OC[C@@H]1CO[C@H](COc2c(F)cncc2NC(=O)C(N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C27H28F3N5O5/c28-17-5-1-15(2-6-17)23(16-3-7-18(29)8-4-16)24(31)26(36)35-22-11-33-10-21(30)25(22)39-14-20-9-34-19(12-38-20)13-40-27(32)37/h1-8,10-11,19-20,23-24,34H,9,12-14,31H2,(H2,32,37)(H,35,36)/t19-,20-,24?/m0/s1
InChIKeyYAZLMLQPJRGBIA-ZRENRBBTSA-N
XLogP2.43
TPSA150.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate?
The IUPAC name of [(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate (CID 86577955) is [(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate.
What is the SMILES notation for [(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate?
The canonical SMILES for [(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate is NC(=O)OC[C@@H]1CO[C@H](COc2c(F)cncc2NC(=O)C(N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1.
What is the InChIKey of [(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate?
The InChIKey is YAZLMLQPJRGBIA-ZRENRBBTSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c28-17-5-1-15(2-6-17)23(16-3-7-18(29)8-4-16)24(31)26(36)35-22-11-33-10-21(30)25(22)39-14-20-9-34-19(12-38-20)13-40-27(32)37/h1-8,10-11,19-20,23-24,34H,9,12-14,31H2,(H2,32,37)(H,35,36)/t19-,20-,24?/m0/s1.
What are the key properties of [(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate?
[(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate has a molecular weight of 559.55 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl carbamate is sourced from PubChem (CID 86577955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).