[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate

C34H38FN3O5 — CID 126647346

IUPAC[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)CC3C=C3)ccc2OC2CCCC2)cc1F
InChIInChI=1S/C34H38FN3O5/c1-21(16-22-9-10-22)31(36)34(40)42-20-25-6-5-15-37-32(25)24-12-14-29(43-26-7-3-4-8-26)27(18-24)33(39)38-19-23-11-13-30(41-2)28(35)17-23/h5-6,9-15,17-18,21-22,26,31H,3-4,7-8,16,19-20,36H2,1-2H3,(H,38,39)/t21?,31-/m0/s1
InChIKeyJHUVLEYDJVISOM-LAUUFCHVSA-N
MW587.69 g/mol
LogP5.73
Rot. Bonds13

About [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate

[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate (PubChem CID 126647346) has the molecular formula C34H38FN3O5 and a molecular weight of 587.69 g/mol. Its IUPAC name is [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate
PubChem CID126647346
Molecular FormulaC34H38FN3O5
Molecular Weight587.69 g/mol
Exact Mass587.28
IUPAC Name[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)CC3C=C3)ccc2OC2CCCC2)cc1F
InChIInChI=1S/C34H38FN3O5/c1-21(16-22-9-10-22)31(36)34(40)42-20-25-6-5-15-37-32(25)24-12-14-29(43-26-7-3-4-8-26)27(18-24)33(39)38-19-23-11-13-30(41-2)28(35)17-23/h5-6,9-15,17-18,21-22,26,31H,3-4,7-8,16,19-20,36H2,1-2H3,(H,38,39)/t21?,31-/m0/s1
InChIKeyJHUVLEYDJVISOM-LAUUFCHVSA-N
XLogP5.73
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-4-cycloprop-2-en-1-yl-3-methylbutanoate?
The IUPAC name of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate (CID 126647346) is [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate.
What is the SMILES notation for [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate?
The canonical SMILES for [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate is COc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)CC3C=C3)ccc2OC2CCCC2)cc1F.
What is the InChIKey of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate?
The InChIKey is JHUVLEYDJVISOM-LAUUFCHVSA-N. The full InChI is InChI=1S/C34H38FN3O5/c1-21(16-22-9-10-22)31(36)34(40)42-20-25-6-5-15-37-32(25)24-12-14-29(43-26-7-3-4-8-26)27(18-24)33(39)38-19-23-11-13-30(41-2)28(35)17-23/h5-6,9-15,17-18,21-22,26,31H,3-4,7-8,16,19-20,36H2,1-2H3,(H,38,39)/t21?,31-/m0/s1.
What are the key properties of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate?
[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-4-cycloprop-2-en-1-yl-3-methylbutanoate has a molecular weight of 587.69 g/mol, XLogP of 5.73, 13 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-4-cycloprop-2-en-1-yl-3-methylbutanoate is sourced from PubChem (CID 126647346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).