(2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide

C33H39FN4O4 — CID 174636605

IUPAC(2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
SMILES[H]/N=C(\CCC)C1CCN(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C33H39FN4O4/c1-2-6-30(35)25-17-19-38(20-18-25)21-32(39)37-31(23-41-22-24-7-4-3-5-8-24)33(40)36-27-11-15-29(16-12-27)42-28-13-9-26(34)10-14-28/h3-5,7-16,25,31,35H,2,6,17-23H2,1H3,(H,36,40)(H,37,39)/b35-30+/t31-/m0/s1
InChIKeyWWGFGFFXPDKFOO-DLPZXFRKSA-N
MW574.70 g/mol
LogP5.79
Rot. Bonds14

About (2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide

(2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide (PubChem CID 174636605) has the molecular formula C33H39FN4O4 and a molecular weight of 574.70 g/mol. Its IUPAC name is (2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
PubChem CID174636605
Molecular FormulaC33H39FN4O4
Molecular Weight574.70 g/mol
Exact Mass574.30
IUPAC Name(2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
SMILES[H]/N=C(\CCC)C1CCN(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C33H39FN4O4/c1-2-6-30(35)25-17-19-38(20-18-25)21-32(39)37-31(23-41-22-24-7-4-3-5-8-24)33(40)36-27-11-15-29(16-12-27)42-28-13-9-26(34)10-14-28/h3-5,7-16,25,31,35H,2,6,17-23H2,1H3,(H,36,40)(H,37,39)/b35-30+/t31-/m0/s1
InChIKeyWWGFGFFXPDKFOO-DLPZXFRKSA-N
XLogP5.79
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-thiomorpholin-4-ylacetyl)amino]propanamide
CID 67010436
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 67009523
2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009522
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009799
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
CID 67010172
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]cyclopropanecarboxamide
CID 67009931
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide
CID 58522892
[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium
CID 143979254
3-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pentanamide
CID 70641288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide (CID 174636605) is (2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide is [H]/N=C(\CCC)C1CCN(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of (2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
The InChIKey is WWGFGFFXPDKFOO-DLPZXFRKSA-N. The full InChI is InChI=1S/C33H39FN4O4/c1-2-6-30(35)25-17-19-38(20-18-25)21-32(39)37-31(23-41-22-24-7-4-3-5-8-24)33(40)36-27-11-15-29(16-12-27)42-28-13-9-26(34)10-14-28/h3-5,7-16,25,31,35H,2,6,17-23H2,1H3,(H,36,40)(H,37,39)/b35-30+/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide?
(2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide has a molecular weight of 574.70 g/mol, XLogP of 5.79, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-butanimidoylpiperidin-1-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide is sourced from PubChem (CID 174636605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).