[(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium

C26H33FN5O3+ — CID 144556554

IUPAC[(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium
SMILESC[C@@H]1CN(C(=O)OCCCc2ccccc2)CC[C@H]1N/C=C(C(N)=O)\C(N)=[NH+]\c1ccc(F)cc1
InChIInChI=1S/C26H32FN5O3/c1-18-17-32(26(34)35-15-5-8-19-6-3-2-4-7-19)14-13-23(18)30-16-22(25(29)33)24(28)31-21-11-9-20(27)10-12-21/h2-4,6-7,9-12,16,18,23,30H,5,8,13-15,17H2,1H3,(H2,28,31)(H2,29,33)/p+1/b22-16+/t18-,23-/m1/s1
InChIKeyMMHLNMKMFLCMQF-APKNFXDQSA-O
MW482.58 g/mol
LogP1.33
Rot. Bonds9

About [(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium

[(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium (PubChem CID 144556554) has the molecular formula C26H33FN5O3+ and a molecular weight of 482.58 g/mol. Its IUPAC name is [(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium.

Molecular Properties

Compound Name[(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium
PubChem CID144556554
Molecular FormulaC26H33FN5O3+
Molecular Weight482.58 g/mol
Exact Mass482.26
IUPAC Name[(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium
SMILESC[C@@H]1CN(C(=O)OCCCc2ccccc2)CC[C@H]1N/C=C(C(N)=O)\C(N)=[NH+]\c1ccc(F)cc1
InChIInChI=1S/C26H32FN5O3/c1-18-17-32(26(34)35-15-5-8-19-6-3-2-4-7-19)14-13-23(18)30-16-22(25(29)33)24(28)31-21-11-9-20(27)10-12-21/h2-4,6-7,9-12,16,18,23,30H,5,8,13-15,17H2,1H3,(H2,28,31)(H2,29,33)/p+1/b22-16+/t18-,23-/m1/s1
InChIKeyMMHLNMKMFLCMQF-APKNFXDQSA-O
XLogP1.33
TPSA124.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium?
The IUPAC name of [(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium (CID 144556554) is [(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium.
What is the SMILES notation for [(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium?
The canonical SMILES for [(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium is C[C@@H]1CN(C(=O)OCCCc2ccccc2)CC[C@H]1N/C=C(C(N)=O)\C(N)=[NH+]\c1ccc(F)cc1.
What is the InChIKey of [(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium?
The InChIKey is MMHLNMKMFLCMQF-APKNFXDQSA-O. The full InChI is InChI=1S/C26H32FN5O3/c1-18-17-32(26(34)35-15-5-8-19-6-3-2-4-7-19)14-13-23(18)30-16-22(25(29)33)24(28)31-21-11-9-20(27)10-12-21/h2-4,6-7,9-12,16,18,23,30H,5,8,13-15,17H2,1H3,(H2,28,31)(H2,29,33)/p+1/b22-16+/t18-,23-/m1/s1.
What are the key properties of [(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium?
[(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium has a molecular weight of 482.58 g/mol, XLogP of 1.33, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-amino-2-carbamoyl-3-[[(3R,4R)-3-methyl-1-(3-phenylpropoxycarbonyl)piperidin-4-yl]amino]prop-2-enylidene]-(4-fluorophenyl)azanium is sourced from PubChem (CID 144556554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).