[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate

C27H37N5O3 — CID 89388147

IUPAC[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
SMILES[H]/N=C(\N)c1cccc(N(C)[C@H](C(=O)Oc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)[C@@H](C)CC)c1
InChIInChI=1S/C27H37N5O3/c1-5-18(2)25(31(4)21-8-6-7-20(17-21)26(29)30)27(33)35-23-11-9-22(10-12-23)34-24-13-15-32(16-14-24)19(3)28/h6-12,17-18,24-25,28H,5,13-16H2,1-4H3,(H3,29,30)/b28-19+/t18-,25-/m0/s1
InChIKeyJYFDRYSSHNLFBM-VLYKXYPLSA-N
MW479.63 g/mol
LogP4.27
Rot. Bonds9

About [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate

[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate (PubChem CID 89388147) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate.

Molecular Properties

Compound Name[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
PubChem CID89388147
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
SMILES[H]/N=C(\N)c1cccc(N(C)[C@H](C(=O)Oc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)[C@@H](C)CC)c1
InChIInChI=1S/C27H37N5O3/c1-5-18(2)25(31(4)21-8-6-7-20(17-21)26(29)30)27(33)35-23-11-9-22(10-12-23)34-24-13-15-32(16-14-24)19(3)28/h6-12,17-18,24-25,28H,5,13-16H2,1-4H3,(H3,29,30)/b28-19+/t18-,25-/m0/s1
InChIKeyJYFDRYSSHNLFBM-VLYKXYPLSA-N
XLogP4.27
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 89394514
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate
CID 89395514
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388083
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69491511
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate?
The IUPAC name of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate (CID 89388147) is [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate.
What is the SMILES notation for [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate?
The canonical SMILES for [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate is [H]/N=C(\N)c1cccc(N(C)[C@H](C(=O)Oc2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)[C@@H](C)CC)c1.
What is the InChIKey of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate?
The InChIKey is JYFDRYSSHNLFBM-VLYKXYPLSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-5-18(2)25(31(4)21-8-6-7-20(17-21)26(29)30)27(33)35-23-11-9-22(10-12-23)34-24-13-15-32(16-14-24)19(3)28/h6-12,17-18,24-25,28H,5,13-16H2,1-4H3,(H3,29,30)/b28-19+/t18-,25-/m0/s1.
What are the key properties of [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate?
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate has a molecular weight of 479.63 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate is sourced from PubChem (CID 89388147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).