2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid

C22H34N5O5+ — CID 22863521

IUPAC2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid
SMILESCC(C)C[N+]1(CC(=O)O)C(=O)[C@H](CC(N)=O)C[C@H]1COc1ccc(CCN=C(N)N)cc1
InChIInChI=1S/C22H33N5O5/c1-14(2)11-27(12-20(29)30)17(9-16(21(27)31)10-19(23)28)13-32-18-5-3-15(4-6-18)7-8-26-22(24)25/h3-6,14,16-17H,7-13H2,1-2H3,(H6-,23,24,25,26,28,29,30)/p+1/t16-,17-,27?/m0/s1
InChIKeyUZXOIGYJZICYPO-LIBSGGPOSA-O
MW448.54 g/mol
LogP0.23
Rot. Bonds12

About 2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid

2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid (PubChem CID 22863521) has the molecular formula C22H34N5O5+ and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid
PubChem CID22863521
Molecular FormulaC22H34N5O5+
Molecular Weight448.54 g/mol
Exact Mass448.26
IUPAC Name2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid
SMILESCC(C)C[N+]1(CC(=O)O)C(=O)[C@H](CC(N)=O)C[C@H]1COc1ccc(CCN=C(N)N)cc1
InChIInChI=1S/C22H33N5O5/c1-14(2)11-27(12-20(29)30)17(9-16(21(27)31)10-19(23)28)13-32-18-5-3-15(4-6-18)7-8-26-22(24)25/h3-6,14,16-17H,7-13H2,1-2H3,(H6-,23,24,25,26,28,29,30)/p+1/t16-,17-,27?/m0/s1
InChIKeyUZXOIGYJZICYPO-LIBSGGPOSA-O
XLogP0.23
TPSA171.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 22863519
methyl 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863664
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110913273
2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine
CID 118715677
2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid
CID 118715671
2-[4-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075242
2-[5-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 23359662
4-[4-(2-methylpropoxy)phenyl]butanoic acid
CID 82050407
2-[4-(2-aminoethyl)phenoxy]-N-(2-methylpropyl)acetamide
CID 16773407
2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride
CID 141469459
2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 159968518

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid (CID 22863521) is 2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid is CC(C)C[N+]1(CC(=O)O)C(=O)[C@H](CC(N)=O)C[C@H]1COc1ccc(CCN=C(N)N)cc1.
What is the InChIKey of 2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid?
The InChIKey is UZXOIGYJZICYPO-LIBSGGPOSA-O. The full InChI is InChI=1S/C22H33N5O5/c1-14(2)11-27(12-20(29)30)17(9-16(21(27)31)10-19(23)28)13-32-18-5-3-15(4-6-18)7-8-26-22(24)25/h3-6,14,16-17H,7-13H2,1-2H3,(H6-,23,24,25,26,28,29,30)/p+1/t16-,17-,27?/m0/s1.
What are the key properties of 2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid?
2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid has a molecular weight of 448.54 g/mol, XLogP of 0.23, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3-(2-amino-2-oxoethyl)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-1-(2-methylpropyl)-2-oxopyrrolidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 22863521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).