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

C31H36FN3O5 — CID 118336011

IUPAC[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)C)ccc2OC2CCCC2)cc1F
InChIInChI=1S/C31H36FN3O5/c1-19(2)28(33)31(37)39-18-22-7-6-14-34-29(22)21-11-13-26(40-23-8-4-5-9-23)24(16-21)30(36)35-17-20-10-12-27(38-3)25(32)15-20/h6-7,10-16,19,23,28H,4-5,8-9,17-18,33H2,1-3H3,(H,35,36)/t28-/m0/s1
InChIKeyNOWBRDANDNEQLG-NDEPHWFRSA-N
MW549.64 g/mol
LogP5.17
Rot. Bonds11

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

[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 118336011) has the molecular formula C31H36FN3O5 and a molecular weight of 549.64 g/mol. Its IUPAC name is [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID118336011
Molecular FormulaC31H36FN3O5
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Name[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)C)ccc2OC2CCCC2)cc1F
InChIInChI=1S/C31H36FN3O5/c1-19(2)28(33)31(37)39-18-22-7-6-14-34-29(22)21-11-13-26(40-23-8-4-5-9-23)24(16-21)30(36)35-17-20-10-12-27(38-3)25(32)15-20/h6-7,10-16,19,23,28H,4-5,8-9,17-18,33H2,1-3H3,(H,35,36)/t28-/m0/s1
InChIKeyNOWBRDANDNEQLG-NDEPHWFRSA-N
XLogP5.17
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate (CID 118336011) is [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate is COc1ccc(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-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is NOWBRDANDNEQLG-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36FN3O5/c1-19(2)28(33)31(37)39-18-22-7-6-14-34-29(22)21-11-13-26(40-23-8-4-5-9-23)24(16-21)30(36)35-17-20-10-12-27(38-3)25(32)15-20/h6-7,10-16,19,23,28H,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-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 549.64 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 118336011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).