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

C31H36FN3O4 — CID 126629427

IUPAC[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)C)ccc2OC2CCCC2)cc1F
InChIInChI=1S/C31H36FN3O4/c1-19(2)28(33)31(37)38-18-23-7-6-14-34-29(23)22-12-13-27(39-24-8-4-5-9-24)25(16-22)30(36)35-17-21-11-10-20(3)26(32)15-21/h6-7,10-16,19,24,28H,4-5,8-9,17-18,33H2,1-3H3,(H,35,36)/t28-/m0/s1
InChIKeyZCWDGMIEXWAINP-NDEPHWFRSA-N
MW533.64 g/mol
LogP5.47
Rot. Bonds10

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

[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 126629427) has the molecular formula C31H36FN3O4 and a molecular weight of 533.64 g/mol. Its IUPAC name is [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID126629427
Molecular FormulaC31H36FN3O4
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC Name[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)C)ccc2OC2CCCC2)cc1F
InChIInChI=1S/C31H36FN3O4/c1-19(2)28(33)31(37)38-18-23-7-6-14-34-29(23)22-12-13-27(39-24-8-4-5-9-24)25(16-22)30(36)35-17-21-11-10-20(3)26(32)15-21/h6-7,10-16,19,24,28H,4-5,8-9,17-18,33H2,1-3H3,(H,35,36)/t28-/m0/s1
InChIKeyZCWDGMIEXWAINP-NDEPHWFRSA-N
XLogP5.47
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate (CID 126629427) is [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate is Cc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)C)ccc2OC2CCCC2)cc1F.
What is the InChIKey of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is ZCWDGMIEXWAINP-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36FN3O4/c1-19(2)28(33)31(37)38-18-23-7-6-14-34-29(23)22-12-13-27(39-24-8-4-5-9-24)25(16-22)30(36)35-17-21-11-10-20(3)26(32)15-21/h6-7,10-16,19,24,28H,4-5,8-9,17-18,33H2,1-3H3,(H,35,36)/t28-/m0/s1.
What are the key properties of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 533.64 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 126629427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).