[3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate

C30H36FN3O5 — CID 126629423

IUPAC[3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)COc1ccc(-c2cnccc2COC(=O)[C@@H](N)C(C)C)cc1C(=O)NCc1ccc(CO)c(F)c1
InChIInChI=1S/C30H36FN3O5/c1-18(2)16-38-27-8-7-21(25-14-33-10-9-23(25)17-39-30(37)28(32)19(3)4)12-24(27)29(36)34-13-20-5-6-22(15-35)26(31)11-20/h5-12,14,18-19,28,35H,13,15-17,32H2,1-4H3,(H,34,36)/t28-/m0/s1
InChIKeyHADYVTNIADUUEM-NDEPHWFRSA-N
MW537.63 g/mol
LogP4.37
Rot. Bonds12

About [3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate

[3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 126629423) has the molecular formula C30H36FN3O5 and a molecular weight of 537.63 g/mol. Its IUPAC name is [3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID126629423
Molecular FormulaC30H36FN3O5
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Name[3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)COc1ccc(-c2cnccc2COC(=O)[C@@H](N)C(C)C)cc1C(=O)NCc1ccc(CO)c(F)c1
InChIInChI=1S/C30H36FN3O5/c1-18(2)16-38-27-8-7-21(25-14-33-10-9-23(25)17-39-30(37)28(32)19(3)4)12-24(27)29(36)34-13-20-5-6-22(15-35)26(31)11-20/h5-12,14,18-19,28,35H,13,15-17,32H2,1-4H3,(H,34,36)/t28-/m0/s1
InChIKeyHADYVTNIADUUEM-NDEPHWFRSA-N
XLogP4.37
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate (CID 126629423) is [3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)COc1ccc(-c2cnccc2COC(=O)[C@@H](N)C(C)C)cc1C(=O)NCc1ccc(CO)c(F)c1.
What is the InChIKey of [3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is HADYVTNIADUUEM-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36FN3O5/c1-18(2)16-38-27-8-7-21(25-14-33-10-9-23(25)17-39-30(37)28(32)19(3)4)12-24(27)29(36)34-13-20-5-6-22(15-35)26(31)11-20/h5-12,14,18-19,28,35H,13,15-17,32H2,1-4H3,(H,34,36)/t28-/m0/s1.
What are the key properties of [3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
[3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 537.63 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[3-fluoro-4-(hydroxymethyl)phenyl]methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-4-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 126629423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).